 Entering Gaussian System, Link 0=g09
 Input=/home/long/gaussian/Cu_coord output1/minusglu/crystal_high_Co_Minus_Glu.com
 Output=/home/long/gaussian/Cu_coord output1/minusglu/crystal_high_Co_Minus_Glu.log
 Initial command:
 /home/long/gaussian/g09/l1.exe "/home/long/gaussian/Gau-3876.inp" -scrdir="/home/long/gaussian/"
 Entering Link 1 = /home/long/gaussian/g09/l1.exe PID=      3879.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
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 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
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 business of creating and licensing software in the field of
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 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                28-Apr-2020 
 ******************************************
 %chk=crystal_high_Co_Minus_Glu.chk
 -------------------------------------
 # opt b3lyp/lanl2dz geom=connectivity
 -------------------------------------
 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 ----
 5h8x
 ----
 Symbolic Z-matrix:
 Charge =  2 Multiplicity = 2
 C                    -1   -3.38421  -2.64813   3.07585 
 C                    0    -2.73863  -3.46725   1.92484 
 C                    0    -1.49739  -2.81055   1.39497 
 C                    0    -1.27392  -2.08412   0.23753 
 N                    0    -0.29332  -2.73519   2.11398 
 C                    0     0.60076  -1.97936   1.40317 
 N                    0     0.03139  -1.55903   0.26056 
 C                    -1   -2.04602   4.2085    2.70064 
 C                    0    -1.9803    4.34176   1.15513 
 C                    0    -0.93318   3.4485    0.55584 
 C                    0    -1.02178   2.22451  -0.0854 
 N                    0     0.44293   3.70945   0.65449 
 C                    0     1.13377   2.66777   0.09493 
 N                    0     0.27092   1.74174  -0.35444 
 C                    -1    5.2266    0.27954   2.43548 
 C                    0     5.77426  -0.0957    1.03963 
 C                    0     4.67616  -0.21931   0.01868 
 C                    0     3.31208  -0.0208    0.13203 
 N                    0     4.86958  -0.58792  -1.32181 
 C                    0     3.65549  -0.60345  -1.96254 
 N                    0     2.68518  -0.26264  -1.10308 
 H                    0    -4.30353  -3.13776   3.41808 
 H                    0    -3.63961  -1.63901   2.74029 
 H                    0    -2.7117   -2.56354   3.94037 
 H                    0    -3.4495   -3.55875   1.09715 
 H                    0    -2.52147  -4.48757   2.27163 
 H                    0    -1.9523   -1.93104  -0.592 
 H                    0    -0.11447  -3.17826   3.00647 
 H                    0     1.61067  -1.78453   1.7232 
 H                    0    -2.26736   3.17526   2.99267 
 H                    0    -2.83388   4.85465   3.10483 
 H                    0    -1.09922   4.5011    3.17344 
 H                    0    -2.95025   4.07248   0.72337 
 H                    0    -1.79578   5.38971   0.87986 
 H                    0    -1.90254   1.69377  -0.41549 
 H                    0     0.85441   4.54371   1.0541 
 H                    0     2.20738   2.62888   0.01413 
 H                    0     4.70554   1.24459   2.4144 
 H                    0     4.53502  -0.48468   2.81097 
 H                    0     6.05071   0.36281   3.15173 
 H                    0     6.32632  -1.04438   1.10709 
 H                    0     6.50008   0.66434   0.71561 
 H                    0     2.75332   0.27982   1.0023 
 H                    0     5.76084  -0.80894  -1.75028 
 H                    0     3.52282  -0.8561   -3.00244 
 O                    0    -0.6254   -0.32236  -2.6373 
 H                    0    -0.56952  -0.89574  -3.41995 
 H                    0    -1.62934   0.02055  -2.43502 
 Co                   0     0.59644  -0.14986  -1.17335 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -3.3842         Frozen                          !
 ! Y1    R(1,-2)                -2.6481         Frozen                          !
 ! Z1    R(1,-3)                 3.0758         Frozen                          !
 ! X8    R(8,-1)                -2.046          Frozen                          !
 ! Y8    R(8,-2)                 4.2085         Frozen                          !
 ! Z8    R(8,-3)                 2.7006         Frozen                          !
 ! X15   R(15,-1)                5.2266         Frozen                          !
 ! Y15   R(15,-2)                0.2795         Frozen                          !
 ! Z15   R(15,-3)                2.4355         Frozen                          !
 ! R1    R(1,2)                  1.5532         estimate D2E/DX2                !
 ! R2    R(1,22)                 1.0964         estimate D2E/DX2                !
 ! R3    R(1,23)                 1.0937         estimate D2E/DX2                !
 ! R4    R(1,24)                 1.0986         estimate D2E/DX2                !
 ! R5    R(2,3)                  1.5009         estimate D2E/DX2                !
 ! R6    R(2,25)                 1.0949         estimate D2E/DX2                !
 ! R7    R(2,26)                 1.0993         estimate D2E/DX2                !
 ! R8    R(3,4)                  1.3847         estimate D2E/DX2                !
 ! R9    R(3,5)                  1.4044         estimate D2E/DX2                !
 ! R10   R(4,7)                  1.4072         estimate D2E/DX2                !
 ! R11   R(4,27)                 1.0825         estimate D2E/DX2                !
 ! R12   R(5,6)                  1.3696         estimate D2E/DX2                !
 ! R13   R(5,28)                 1.0123         estimate D2E/DX2                !
 ! R14   R(6,7)                  1.344          estimate D2E/DX2                !
 ! R15   R(6,29)                 1.0772         estimate D2E/DX2                !
 ! R16   R(7,49)                 2.0883         estimate D2E/DX2                !
 ! R17   R(8,9)                  1.5526         estimate D2E/DX2                !
 ! R18   R(8,30)                 1.0963         estimate D2E/DX2                !
 ! R19   R(8,31)                 1.0962         estimate D2E/DX2                !
 ! R20   R(8,32)                 1.098          estimate D2E/DX2                !
 ! R21   R(9,10)                 1.5012         estimate D2E/DX2                !
 ! R22   R(9,33)                 1.0953         estimate D2E/DX2                !
 ! R23   R(9,34)                 1.0991         estimate D2E/DX2                !
 ! R24   R(10,11)                1.3846         estimate D2E/DX2                !
 ! R25   R(10,12)                1.4041         estimate D2E/DX2                !
 ! R26   R(11,14)                1.4059         estimate D2E/DX2                !
 ! R27   R(11,35)                1.08           estimate D2E/DX2                !
 ! R28   R(12,13)                1.3695         estimate D2E/DX2                !
 ! R29   R(12,36)                1.0124         estimate D2E/DX2                !
 ! R30   R(13,14)                1.3431         estimate D2E/DX2                !
 ! R31   R(13,37)                1.0774         estimate D2E/DX2                !
 ! R32   R(14,49)                2.0868         estimate D2E/DX2                !
 ! R33   R(15,16)                1.5457         estimate D2E/DX2                !
 ! R34   R(15,38)                1.0969         estimate D2E/DX2                !
 ! R35   R(15,39)                1.097          estimate D2E/DX2                !
 ! R36   R(15,40)                1.095          estimate D2E/DX2                !
 ! R37   R(16,17)                1.5045         estimate D2E/DX2                !
 ! R38   R(16,41)                1.0997         estimate D2E/DX2                !
 ! R39   R(16,42)                1.0998         estimate D2E/DX2                !
 ! R40   R(17,18)                1.3831         estimate D2E/DX2                !
 ! R41   R(17,19)                1.4036         estimate D2E/DX2                !
 ! R42   R(18,21)                1.4061         estimate D2E/DX2                !
 ! R43   R(18,43)                1.077          estimate D2E/DX2                !
 ! R44   R(19,20)                1.3729         estimate D2E/DX2                !
 ! R45   R(19,44)                1.0133         estimate D2E/DX2                !
 ! R46   R(20,21)                1.3403         estimate D2E/DX2                !
 ! R47   R(20,45)                1.0783         estimate D2E/DX2                !
 ! R48   R(21,49)                2.093          estimate D2E/DX2                !
 ! R49   R(46,47)                0.9718         estimate D2E/DX2                !
 ! R50   R(46,48)                1.08           estimate D2E/DX2                !
 ! R51   R(46,49)                1.9146         estimate D2E/DX2                !
 ! A1    A(2,1,22)             110.1402         estimate D2E/DX2                !
 ! A2    A(2,1,23)             110.8722         estimate D2E/DX2                !
 ! A3    A(2,1,24)             111.6744         estimate D2E/DX2                !
 ! A4    A(22,1,23)            108.1811         estimate D2E/DX2                !
 ! A5    A(22,1,24)            107.5811         estimate D2E/DX2                !
 ! A6    A(23,1,24)            108.2621         estimate D2E/DX2                !
 ! A7    A(1,2,3)              111.9998         estimate D2E/DX2                !
 ! A8    A(1,2,25)             109.5364         estimate D2E/DX2                !
 ! A9    A(1,2,26)             109.7431         estimate D2E/DX2                !
 ! A10   A(3,2,25)             107.8563         estimate D2E/DX2                !
 ! A11   A(3,2,26)             110.7387         estimate D2E/DX2                !
 ! A12   A(25,2,26)            106.8078         estimate D2E/DX2                !
 ! A13   A(2,3,4)              131.1557         estimate D2E/DX2                !
 ! A14   A(2,3,5)              123.4876         estimate D2E/DX2                !
 ! A15   A(4,3,5)              105.1549         estimate D2E/DX2                !
 ! A16   A(3,4,7)              109.3775         estimate D2E/DX2                !
 ! A17   A(3,4,27)             127.8514         estimate D2E/DX2                !
 ! A18   A(7,4,27)             122.7595         estimate D2E/DX2                !
 ! A19   A(3,5,6)              108.879          estimate D2E/DX2                !
 ! A20   A(3,5,28)             125.4028         estimate D2E/DX2                !
 ! A21   A(6,5,28)             125.7139         estimate D2E/DX2                !
 ! A22   A(5,6,7)              109.7095         estimate D2E/DX2                !
 ! A23   A(5,6,29)             123.8931         estimate D2E/DX2                !
 ! A24   A(7,6,29)             126.3835         estimate D2E/DX2                !
 ! A25   A(4,7,6)              106.8688         estimate D2E/DX2                !
 ! A26   A(4,7,49)             119.4424         estimate D2E/DX2                !
 ! A27   A(6,7,49)             132.8546         estimate D2E/DX2                !
 ! A28   A(9,8,30)             110.7686         estimate D2E/DX2                !
 ! A29   A(9,8,31)             110.2953         estimate D2E/DX2                !
 ! A30   A(9,8,32)             111.6695         estimate D2E/DX2                !
 ! A31   A(30,8,31)            108.1935         estimate D2E/DX2                !
 ! A32   A(30,8,32)            108.0931         estimate D2E/DX2                !
 ! A33   A(31,8,32)            107.6925         estimate D2E/DX2                !
 ! A34   A(8,9,10)             112.0759         estimate D2E/DX2                !
 ! A35   A(8,9,33)             109.4989         estimate D2E/DX2                !
 ! A36   A(8,9,34)             109.7694         estimate D2E/DX2                !
 ! A37   A(10,9,33)            108.3032         estimate D2E/DX2                !
 ! A38   A(10,9,34)            110.5036         estimate D2E/DX2                !
 ! A39   A(33,9,34)            106.5199         estimate D2E/DX2                !
 ! A40   A(9,10,11)            131.7788         estimate D2E/DX2                !
 ! A41   A(9,10,12)            123.024          estimate D2E/DX2                !
 ! A42   A(11,10,12)           105.0428         estimate D2E/DX2                !
 ! A43   A(10,11,14)           109.4715         estimate D2E/DX2                !
 ! A44   A(10,11,35)           128.9137         estimate D2E/DX2                !
 ! A45   A(14,11,35)           121.5085         estimate D2E/DX2                !
 ! A46   A(10,12,13)           108.9244         estimate D2E/DX2                !
 ! A47   A(10,12,36)           125.3946         estimate D2E/DX2                !
 ! A48   A(13,12,36)           125.6648         estimate D2E/DX2                !
 ! A49   A(12,13,14)           109.6983         estimate D2E/DX2                !
 ! A50   A(12,13,37)           124.1112         estimate D2E/DX2                !
 ! A51   A(14,13,37)           126.1722         estimate D2E/DX2                !
 ! A52   A(11,14,13)           106.8533         estimate D2E/DX2                !
 ! A53   A(11,14,49)           121.9916         estimate D2E/DX2                !
 ! A54   A(13,14,49)           130.9995         estimate D2E/DX2                !
 ! A55   A(16,15,38)           111.3784         estimate D2E/DX2                !
 ! A56   A(16,15,39)           111.307          estimate D2E/DX2                !
 ! A57   A(16,15,40)           110.0289         estimate D2E/DX2                !
 ! A58   A(38,15,39)           108.6636         estimate D2E/DX2                !
 ! A59   A(38,15,40)           107.6476         estimate D2E/DX2                !
 ! A60   A(39,15,40)           107.6717         estimate D2E/DX2                !
 ! A61   A(15,16,17)           111.9727         estimate D2E/DX2                !
 ! A62   A(15,16,41)           109.384          estimate D2E/DX2                !
 ! A63   A(15,16,42)           109.3983         estimate D2E/DX2                !
 ! A64   A(17,16,41)           109.7047         estimate D2E/DX2                !
 ! A65   A(17,16,42)           109.7892         estimate D2E/DX2                !
 ! A66   A(41,16,42)           106.436          estimate D2E/DX2                !
 ! A67   A(16,17,18)           130.726          estimate D2E/DX2                !
 ! A68   A(16,17,19)           124.6858         estimate D2E/DX2                !
 ! A69   A(18,17,19)           104.5881         estimate D2E/DX2                !
 ! A70   A(17,18,21)           110.0625         estimate D2E/DX2                !
 ! A71   A(17,18,43)           128.1669         estimate D2E/DX2                !
 ! A72   A(21,18,43)           121.7694         estimate D2E/DX2                !
 ! A73   A(17,19,20)           109.0753         estimate D2E/DX2                !
 ! A74   A(17,19,44)           125.6129         estimate D2E/DX2                !
 ! A75   A(20,19,44)           125.3117         estimate D2E/DX2                !
 ! A76   A(19,20,21)           109.7604         estimate D2E/DX2                !
 ! A77   A(19,20,45)           124.161          estimate D2E/DX2                !
 ! A78   A(21,20,45)           126.0786         estimate D2E/DX2                !
 ! A79   A(18,21,20)           106.5136         estimate D2E/DX2                !
 ! A80   A(18,21,49)           117.7219         estimate D2E/DX2                !
 ! A81   A(20,21,49)           135.6172         estimate D2E/DX2                !
 ! A82   A(47,46,48)           113.0554         estimate D2E/DX2                !
 ! A83   A(47,46,49)           129.2158         estimate D2E/DX2                !
 ! A84   A(48,46,49)           114.923          estimate D2E/DX2                !
 ! A85   A(7,49,14)            107.4578         estimate D2E/DX2                !
 ! A86   A(7,49,21)            102.1582         estimate D2E/DX2                !
 ! A87   A(7,49,46)            106.9505         estimate D2E/DX2                !
 ! A88   A(14,49,21)           101.0312         estimate D2E/DX2                !
 ! A89   A(14,49,46)           106.3902         estimate D2E/DX2                !
 ! A90   A(21,49,46)           131.1239         estimate D2E/DX2                !
 ! D1    D(22,1,2,3)           178.228          estimate D2E/DX2                !
 ! D2    D(22,1,2,25)           58.6062         estimate D2E/DX2                !
 ! D3    D(22,1,2,26)          -58.352          estimate D2E/DX2                !
 ! D4    D(23,1,2,3)            58.5235         estimate D2E/DX2                !
 ! D5    D(23,1,2,25)          -61.0983         estimate D2E/DX2                !
 ! D6    D(23,1,2,26)         -178.0565         estimate D2E/DX2                !
 ! D7    D(24,1,2,3)           -62.3024         estimate D2E/DX2                !
 ! D8    D(24,1,2,25)          178.0758         estimate D2E/DX2                !
 ! D9    D(24,1,2,26)           61.1176         estimate D2E/DX2                !
 ! D10   D(1,2,3,4)           -103.5291         estimate D2E/DX2                !
 ! D11   D(1,2,3,5)             70.5077         estimate D2E/DX2                !
 ! D12   D(25,2,3,4)            17.0732         estimate D2E/DX2                !
 ! D13   D(25,2,3,5)          -168.89           estimate D2E/DX2                !
 ! D14   D(26,2,3,4)           133.6133         estimate D2E/DX2                !
 ! D15   D(26,2,3,5)           -52.35           estimate D2E/DX2                !
 ! D16   D(2,3,4,7)            173.9236         estimate D2E/DX2                !
 ! D17   D(2,3,4,27)            -7.2995         estimate D2E/DX2                !
 ! D18   D(5,3,4,7)             -0.9263         estimate D2E/DX2                !
 ! D19   D(5,3,4,27)           177.8506         estimate D2E/DX2                !
 ! D20   D(2,3,5,6)           -174.8789         estimate D2E/DX2                !
 ! D21   D(2,3,5,28)             5.8352         estimate D2E/DX2                !
 ! D22   D(4,3,5,6)              0.4728         estimate D2E/DX2                !
 ! D23   D(4,3,5,28)          -178.8131         estimate D2E/DX2                !
 ! D24   D(3,4,7,6)              1.052          estimate D2E/DX2                !
 ! D25   D(3,4,7,49)          -169.7996         estimate D2E/DX2                !
 ! D26   D(27,4,7,6)          -177.7996         estimate D2E/DX2                !
 ! D27   D(27,4,7,49)           11.3488         estimate D2E/DX2                !
 ! D28   D(3,5,6,7)              0.1743         estimate D2E/DX2                !
 ! D29   D(3,5,6,29)          -178.5473         estimate D2E/DX2                !
 ! D30   D(28,5,6,7)           179.4574         estimate D2E/DX2                !
 ! D31   D(28,5,6,29)            0.7357         estimate D2E/DX2                !
 ! D32   D(5,6,7,4)             -0.7416         estimate D2E/DX2                !
 ! D33   D(5,6,7,49)           168.3715         estimate D2E/DX2                !
 ! D34   D(29,6,7,4)           177.9403         estimate D2E/DX2                !
 ! D35   D(29,6,7,49)          -12.9466         estimate D2E/DX2                !
 ! D36   D(4,7,49,14)           93.6241         estimate D2E/DX2                !
 ! D37   D(4,7,49,21)         -160.5366         estimate D2E/DX2                !
 ! D38   D(4,7,49,46)          -20.2725         estimate D2E/DX2                !
 ! D39   D(6,7,49,14)          -74.3971         estimate D2E/DX2                !
 ! D40   D(6,7,49,21)           31.4422         estimate D2E/DX2                !
 ! D41   D(6,7,49,46)          171.7062         estimate D2E/DX2                !
 ! D42   D(30,8,9,10)          -58.95           estimate D2E/DX2                !
 ! D43   D(30,8,9,33)           61.2567         estimate D2E/DX2                !
 ! D44   D(30,8,9,34)          177.8599         estimate D2E/DX2                !
 ! D45   D(31,8,9,10)         -178.704          estimate D2E/DX2                !
 ! D46   D(31,8,9,33)          -58.4973         estimate D2E/DX2                !
 ! D47   D(31,8,9,34)           58.106          estimate D2E/DX2                !
 ! D48   D(32,8,9,10)           61.5864         estimate D2E/DX2                !
 ! D49   D(32,8,9,33)         -178.207          estimate D2E/DX2                !
 ! D50   D(32,8,9,34)          -61.6037         estimate D2E/DX2                !
 ! D51   D(8,9,10,11)          101.0125         estimate D2E/DX2                !
 ! D52   D(8,9,10,12)          -73.7572         estimate D2E/DX2                !
 ! D53   D(33,9,10,11)         -19.8877         estimate D2E/DX2                !
 ! D54   D(33,9,10,12)         165.3425         estimate D2E/DX2                !
 ! D55   D(34,9,10,11)        -136.2122         estimate D2E/DX2                !
 ! D56   D(34,9,10,12)          49.0181         estimate D2E/DX2                !
 ! D57   D(9,10,11,14)        -174.6529         estimate D2E/DX2                !
 ! D58   D(9,10,11,35)           9.1086         estimate D2E/DX2                !
 ! D59   D(12,10,11,14)          0.8078         estimate D2E/DX2                !
 ! D60   D(12,10,11,35)       -175.4307         estimate D2E/DX2                !
 ! D61   D(9,10,12,13)         175.6634         estimate D2E/DX2                !
 ! D62   D(9,10,12,36)          -5.7321         estimate D2E/DX2                !
 ! D63   D(11,10,12,13)         -0.3002         estimate D2E/DX2                !
 ! D64   D(11,10,12,36)        178.3043         estimate D2E/DX2                !
 ! D65   D(10,11,14,13)         -1.0305         estimate D2E/DX2                !
 ! D66   D(10,11,14,49)        174.8998         estimate D2E/DX2                !
 ! D67   D(35,11,14,13)        175.537          estimate D2E/DX2                !
 ! D68   D(35,11,14,49)         -8.5327         estimate D2E/DX2                !
 ! D69   D(10,12,13,14)         -0.3402         estimate D2E/DX2                !
 ! D70   D(10,12,13,37)        178.186          estimate D2E/DX2                !
 ! D71   D(36,12,13,14)       -178.94           estimate D2E/DX2                !
 ! D72   D(36,12,13,37)         -0.4138         estimate D2E/DX2                !
 ! D73   D(12,13,14,11)          0.8298         estimate D2E/DX2                !
 ! D74   D(12,13,14,49)       -174.5958         estimate D2E/DX2                !
 ! D75   D(37,13,14,11)       -177.6586         estimate D2E/DX2                !
 ! D76   D(37,13,14,49)          6.9158         estimate D2E/DX2                !
 ! D77   D(11,14,49,7)         -67.6688         estimate D2E/DX2                !
 ! D78   D(11,14,49,21)       -174.3021         estimate D2E/DX2                !
 ! D79   D(11,14,49,46)         46.6032         estimate D2E/DX2                !
 ! D80   D(13,14,49,7)         107.1678         estimate D2E/DX2                !
 ! D81   D(13,14,49,21)          0.5346         estimate D2E/DX2                !
 ! D82   D(13,14,49,46)       -138.5601         estimate D2E/DX2                !
 ! D83   D(38,15,16,17)        -60.6043         estimate D2E/DX2                !
 ! D84   D(38,15,16,41)        177.5665         estimate D2E/DX2                !
 ! D85   D(38,15,16,42)         61.342          estimate D2E/DX2                !
 ! D86   D(39,15,16,17)         60.832          estimate D2E/DX2                !
 ! D87   D(39,15,16,41)        -60.9972         estimate D2E/DX2                !
 ! D88   D(39,15,16,42)       -177.2218         estimate D2E/DX2                !
 ! D89   D(40,15,16,17)       -179.8939         estimate D2E/DX2                !
 ! D90   D(40,15,16,41)         58.277          estimate D2E/DX2                !
 ! D91   D(40,15,16,42)        -57.9476         estimate D2E/DX2                !
 ! D92   D(15,16,17,18)          1.8677         estimate D2E/DX2                !
 ! D93   D(15,16,17,19)       -177.9906         estimate D2E/DX2                !
 ! D94   D(41,16,17,18)        123.5128         estimate D2E/DX2                !
 ! D95   D(41,16,17,19)        -56.3455         estimate D2E/DX2                !
 ! D96   D(42,16,17,18)       -119.8545         estimate D2E/DX2                !
 ! D97   D(42,16,17,19)         60.2872         estimate D2E/DX2                !
 ! D98   D(16,17,18,21)       -179.7886         estimate D2E/DX2                !
 ! D99   D(16,17,18,43)          0.6101         estimate D2E/DX2                !
 ! D100  D(19,17,18,21)          0.091          estimate D2E/DX2                !
 ! D101  D(19,17,18,43)       -179.5103         estimate D2E/DX2                !
 ! D102  D(16,17,19,20)        179.8221         estimate D2E/DX2                !
 ! D103  D(16,17,19,44)         -0.0962         estimate D2E/DX2                !
 ! D104  D(18,17,19,20)         -0.0669         estimate D2E/DX2                !
 ! D105  D(18,17,19,44)       -179.9853         estimate D2E/DX2                !
 ! D106  D(17,18,21,20)         -0.0826         estimate D2E/DX2                !
 ! D107  D(17,18,21,49)        176.1895         estimate D2E/DX2                !
 ! D108  D(43,18,21,20)        179.5487         estimate D2E/DX2                !
 ! D109  D(43,18,21,49)         -4.1792         estimate D2E/DX2                !
 ! D110  D(17,19,20,21)          0.0181         estimate D2E/DX2                !
 ! D111  D(17,19,20,45)       -179.9095         estimate D2E/DX2                !
 ! D112  D(44,19,20,21)        179.9367         estimate D2E/DX2                !
 ! D113  D(44,19,20,45)          0.0091         estimate D2E/DX2                !
 ! D114  D(19,20,21,18)          0.0383         estimate D2E/DX2                !
 ! D115  D(19,20,21,49)       -175.2417         estimate D2E/DX2                !
 ! D116  D(45,20,21,18)        179.9642         estimate D2E/DX2                !
 ! D117  D(45,20,21,49)          4.6842         estimate D2E/DX2                !
 ! D118  D(18,21,49,7)         -57.5417         estimate D2E/DX2                !
 ! D119  D(18,21,49,14)         53.2311         estimate D2E/DX2                !
 ! D120  D(18,21,49,46)        176.7251         estimate D2E/DX2                !
 ! D121  D(20,21,49,7)         117.3452         estimate D2E/DX2                !
 ! D122  D(20,21,49,14)       -131.882          estimate D2E/DX2                !
 ! D123  D(20,21,49,46)         -8.388          estimate D2E/DX2                !
 ! D124  D(47,46,49,7)         -88.9234         estimate D2E/DX2                !
 ! D125  D(47,46,49,14)        156.459          estimate D2E/DX2                !
 ! D126  D(47,46,49,21)         35.0212         estimate D2E/DX2                !
 ! D127  D(48,46,49,7)          70.5589         estimate D2E/DX2                !
 ! D128  D(48,46,49,14)        -44.0587         estimate D2E/DX2                !
 ! D129  D(48,46,49,21)       -165.4965         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    289 maximum allowed number of steps=    294.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384208   -2.648130    3.075850
      2          6           0       -2.738625   -3.467248    1.924841
      3          6           0       -1.497385   -2.810553    1.394975
      4          6           0       -1.273918   -2.084117    0.237529
      5          7           0       -0.293316   -2.735191    2.113982
      6          6           0        0.600759   -1.979357    1.403170
      7          7           0        0.031392   -1.559026    0.260563
      8          6           0       -2.046017    4.208496    2.700645
      9          6           0       -1.980297    4.341758    1.155126
     10          6           0       -0.933182    3.448499    0.555839
     11          6           0       -1.021783    2.224512   -0.085401
     12          7           0        0.442933    3.709454    0.654488
     13          6           0        1.133767    2.667766    0.094934
     14          7           0        0.270920    1.741742   -0.354436
     15          6           0        5.226603    0.279537    2.435484
     16          6           0        5.774259   -0.095701    1.039630
     17          6           0        4.676159   -0.219309    0.018679
     18          6           0        3.312079   -0.020796    0.132033
     19          7           0        4.869585   -0.587916   -1.321814
     20          6           0        3.655495   -0.603447   -1.962536
     21          7           0        2.685179   -0.262639   -1.103082
     22          1           0       -4.303527   -3.137762    3.418085
     23          1           0       -3.639613   -1.639009    2.740290
     24          1           0       -2.711699   -2.563542    3.940367
     25          1           0       -3.449497   -3.558748    1.097155
     26          1           0       -2.521474   -4.487566    2.271629
     27          1           0       -1.952304   -1.931042   -0.592001
     28          1           0       -0.114468   -3.178264    3.006468
     29          1           0        1.610667   -1.784530    1.723198
     30          1           0       -2.267357    3.175265    2.992671
     31          1           0       -2.833880    4.854652    3.104830
     32          1           0       -1.099224    4.501100    3.173437
     33          1           0       -2.950250    4.072483    0.723370
     34          1           0       -1.795776    5.389707    0.879863
     35          1           0       -1.902540    1.693772   -0.415491
     36          1           0        0.854408    4.543706    1.054100
     37          1           0        2.207383    2.628879    0.014131
     38          1           0        4.705536    1.244586    2.414401
     39          1           0        4.535021   -0.484684    2.810966
     40          1           0        6.050710    0.362810    3.151732
     41          1           0        6.326324   -1.044381    1.107095
     42          1           0        6.500083    0.664338    0.715613
     43          1           0        2.753324    0.279822    1.002300
     44          1           0        5.760845   -0.808944   -1.750280
     45          1           0        3.522818   -0.856098   -3.002436
     46          8           0       -0.625400   -0.322355   -2.637300
     47          1           0       -0.569524   -0.895741   -3.419952
     48          1           0       -1.629340    0.020554   -2.435017
     49         27           0        0.596436   -0.149857   -1.173352
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553240   0.000000
     3  C    2.532158   1.500894   0.000000
     4  C    3.581550   2.627820   1.384676   0.000000
     5  N    3.238269   2.559535   1.404433   2.215074   0.000000
     6  C    4.373223   3.692891   2.256804   2.210002   1.369638
     7  N    4.558323   3.752882   2.278238   1.407155   2.219000
     8  C    6.996060   7.745878   7.160504   6.801475   7.185466
     9  C    7.383677   7.883406   7.172607   6.529382   7.338155
    10  C    7.037533   7.277455   6.340206   5.552230   6.408998
    11  C    6.270343   6.275727   5.269686   4.328064   5.474176
    12  N    7.805695   7.952431   6.842781   6.056971   6.648732
    13  C    7.586614   7.482137   6.214905   5.328947   5.941807
    14  N    6.663167   6.433198   5.187555   4.168230   5.143382
    15  C    9.117421   8.817256   7.472839   7.257730   6.297734
    16  C    9.723096   9.198920   7.770038   7.367086   6.703477
    17  C    8.956282   8.316344   6.835304   6.239296   5.951104
    18  C    7.772336   7.190494   5.701641   5.029890   4.928989
    19  N    9.576483   8.758777   7.270445   6.512511   6.562852
    20  C    8.895138   8.012355   6.534246   5.597480   6.062626
    21  N    7.745418   6.989670   5.497817   4.559547   5.033334
    22  H    1.096363   2.187980   3.474834   4.517149   4.236100
    23  H    1.093690   2.195266   2.787746   3.472527   3.576532
    24  H    1.098550   2.209017   2.831006   4.001009   3.035411
    25  H    2.179156   1.094886   2.111690   2.765255   3.416674
    26  H    2.185087   1.099302   2.151663   3.386816   2.839077
    27  H    4.002211   3.051675   2.220037   1.082478   3.274331
    28  H    3.313164   2.853003   2.155129   3.195075   1.012340
    29  H    5.246356   4.667820   3.289444   3.258496   2.163705
    30  H    5.930110   6.744282   6.243037   6.019869   6.293046
    31  H    7.522994   8.405681   7.966504   7.668208   8.064860
    32  H    7.506142   8.230504   7.535365   7.212153   7.357706
    33  H    7.133661   7.637792   7.066686   6.399207   7.438920
    34  H    8.482470   8.968088   8.221839   7.519506   8.354304
    35  H    5.765147   5.728204   4.871435   3.885106   5.348229
    36  H    8.589287   8.822894   7.728664   7.008894   7.444660
    37  H    8.275677   8.079392   6.724541   5.863591   6.279818
    38  H    9.001928   8.823638   7.480616   7.181428   6.396671
    39  H    8.213699   7.911184   6.618506   6.551682   5.372467
    40  H    9.903999   9.665765   8.374376   8.254102   7.135909
    41  H   10.037053   9.418720   8.025750   7.720160   6.905961
    42  H   10.688422  10.192446   8.746193   8.259398   7.724151
    43  H    7.109276   6.712162   5.270023   4.731993   4.428110
    44  H   10.502673   9.634007   8.159716   7.420602   7.436115
    45  H    9.373577   8.384619   6.954104   5.917270   6.653691
    46  O    6.757243   5.930363   4.817751   3.433515   5.339170
    47  H    7.293062   6.315414   5.264119   3.909677   5.838175
    48  H    6.369544   5.692419   4.764600   3.420302   5.483838
    49  Co   6.335820   5.632629   4.249670   3.038120   4.275766
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344027   0.000000
     8  C    6.854078   6.598025   0.000000
     9  C    6.832267   6.298126   1.552645   0.000000
    10  C    5.703733   5.108121   2.533020   1.501168   0.000000
    11  C    4.745630   3.942592   3.570336   2.634461   1.384624
    12  N    5.740035   5.299191   3.260471   2.553917   1.404109
    13  C    4.857091   4.371320   4.390285   3.691023   2.257046
    14  N    4.128505   3.366106   4.559232   3.755907   2.278482
    15  C    5.250401   5.924594   8.270310   8.371402   7.177628
    16  C    5.517737   5.977356   9.079747   8.935184   7.601656
    17  C    4.650104   4.840166   8.484459   8.148819   6.723545
    18  C    3.578129   3.625683   7.293413   6.934540   5.498896
    19  N    5.252097   5.182189   9.327985   8.795328   7.313708
    20  C    4.748949   4.357686   8.798141   8.120161   6.619398
    21  N    3.684186   3.253111   7.539470   6.933011   5.442160
    22  H    5.427136   5.590517   7.718716   8.152398   7.932875
    23  H    4.459202   4.430770   6.060894   6.405907   6.162737
    24  H    4.213196   4.698357   6.916686   7.481690   7.124801
    25  H    4.358061   4.100654   8.054255   8.036162   7.465010
    26  H    4.098008   4.374684   8.719611   8.916076   8.273315
    27  H    3.240551   2.190961   6.967369   6.511625   5.594248
    28  H    2.125910   3.191113   7.641245   7.966148   7.112655
    29  H    1.077167   2.164316   7.088237   7.123843   5.934517
    30  H    6.109233   5.929770   1.096283   2.195377   2.791564
    31  H    7.835564   7.578582   1.096180   2.189294   3.476676
    32  H    6.929654   6.818230   1.097983   2.207999   2.826191
    33  H    7.049579   6.388918   2.178475   1.095322   2.118015
    34  H    7.766617   7.211586   2.184749   1.099097   2.148802
    35  H    4.802698   3.844195   4.006835   3.079726   2.227600
    36  H    6.537319   6.208896   3.352006   2.843685   2.154813
    37  H    5.074102   4.725909   5.272946   4.666100   3.290649
    38  H    5.316539   5.860621   7.379036   7.475200   6.332979
    39  H    4.437832   5.285966   8.083822   8.275610   7.103293
    40  H    6.184269   6.948705   8.974952   9.182349   8.064421
    41  H    5.808953   6.372413  10.011404   9.900139   8.555132
    42  H    6.501068   6.855245   9.462412   9.253834   7.939176
    43  H    3.146128   3.367558   6.430593   6.239379   4.881615
    44  H    6.159594   6.118230  10.292353   9.741478   8.261598
    45  H    5.404582   4.830251   9.443896   8.636394   7.144705
    46  O    4.535914   3.218438   7.144258   6.162158   4.950778
    47  H    5.079989   3.787775   8.105244   7.095986   5.900134
    48  H    4.868743   3.538256   6.639842   5.628952   4.602245
    49  Co   3.159993   2.088335   6.402004   5.677673   4.275278
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.213116   0.000000
    13  C    2.208029   1.369477   0.000000
    14  N    1.405890   2.217974   1.343115   0.000000
    15  C    7.012854   6.149779   5.285179   5.872009   0.000000
    16  C    7.268787   6.561294   5.483007   5.967106   1.545684
    17  C    6.200777   5.810304   4.570510   4.836431   2.528395
    18  C    4.885800   4.734947   3.460460   3.548498   3.010231
    19  N    6.644297   6.478303   5.153928   5.245078   3.872625
    20  C    5.779093   5.980843   4.614448   4.420548   4.752959
    21  N    4.578555   4.888174   3.525535   3.225936   4.390244
    22  H    7.197099   8.777854   8.620421   7.679000  10.171864
    23  H    5.455672   7.044417   6.952077   6.024871   9.076536
    24  H    6.479821   7.752366   7.545962   6.773243   8.565303
    25  H    6.382659   8.256738   7.796168   6.636551   9.581141
    26  H    7.270258   8.865325   8.324516   7.314230   9.098616
    27  H    4.288489   6.253486   5.580748   4.299826   8.098705
    28  H    6.290697   7.299532   6.649149   5.970817   6.388227
    29  H    5.125743   5.717482   4.764621   4.306516   4.224064
    30  H    3.453971   3.619134   4.496897   4.438577   8.053269
    31  H    4.514300   4.248901   5.439133   5.594329   9.292529
    32  H    3.976038   3.057786   4.221912   4.683721   7.640828
    33  H    2.790715   3.413243   4.364328   4.119461   9.174895
    34  H    3.398420   2.808178   4.075205   4.370626   8.823129
    35  H    1.079989   3.272472   3.229297   2.174846   7.807227
    36  H    3.193308   1.012412   2.125369   3.189896   6.261585
    37  H    3.255907   2.165868   1.077354   2.161653   4.527477
    38  H    6.325460   5.229020   4.490312   5.251613   1.096939
    39  H    6.826914   6.243907   5.374319   5.758411   1.096953
    40  H    7.997820   6.991668   6.231626   6.899322   1.095033
    41  H    8.130337   7.577473   6.462751   6.823963   2.174112
    42  H    7.723615   6.779789   5.761624   6.411574   2.174346
    43  H    4.383645   4.149850   3.024658   3.184379   2.858518
    44  H    7.614310   7.380990   6.074716   6.212379   4.357846
    45  H    6.217125   6.610828   5.264873   4.933104   5.810639
    46  O    3.627098   5.313444   4.415948   3.205519   7.767970
    47  H    4.589090   6.231689   5.287174   4.130381   8.322409
    48  H    3.278300   5.239020   4.587280   3.301862   8.413846
    49  Co   3.072442   4.273037   3.136283   2.086799   5.886130
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504474   0.000000
    18  C    2.625200   1.383102   0.000000
    19  N    2.576262   1.403640   2.204795   0.000000
    20  C    3.709443   2.261533   2.201053   1.372873   0.000000
    21  N    3.763177   2.285657   1.406059   2.219297   1.340270
    22  H   10.792264  10.035342   8.860647  10.635523   9.935787
    23  H    9.689945   8.864242   7.599187   9.487462   8.741142
    24  H    9.301398   8.686513   7.566695   9.437665   8.900977
    25  H    9.852598   8.851059   7.692040   9.158842   8.281088
    26  H    9.467074   8.666010   7.652467   9.096585   8.436201
    27  H    8.107433   6.873098   5.646857   6.991050   5.923536
    28  H    6.931649   6.374355   5.474779   7.091171   6.747837
    29  H    4.544767   3.840904   2.921877   4.617849   4.377318
    30  H    8.898381   8.281315   7.037625   9.149440   8.597262
    31  H   10.142539   9.574450   8.389298  10.419218   9.878311
    32  H    8.539817   8.098753   7.011225   9.040578   8.662677
    33  H    9.674236   8.779418   7.504757   9.330162   8.527267
    34  H    9.349901   8.607476   7.478167   9.219891   8.585656
    35  H    8.015787   6.864959   5.516500   7.203416   6.209856
    36  H    6.762340   6.193883   5.265457   6.935428   6.590855
    37  H    4.604084   3.769224   2.873157   4.384044   4.056128
    38  H    2.197392   2.807728   2.958398   4.164646   4.865736
    39  H    2.196509   2.808418   2.981185   4.147585   4.855306
    40  H    2.178906   3.470486   4.094611   4.723510   5.729437
    41  H    1.099691   2.142064   3.329286   2.868806   4.092723
    42  H    1.099758   2.143186   3.312604   2.894438   4.107486
    43  H    3.044414   2.216740   1.077006   3.260834   3.222473
    44  H    2.879669   2.157181   3.187591   1.013302   2.125977
    45  H    4.688868   3.295881   3.250698   2.170298   1.078345
    46  O    7.384228   5.930546   4.823265   5.656491   4.342854
    47  H    7.795609   6.308640   5.333757   5.837880   4.478871
    48  H    8.179239   6.770338   5.568579   6.621592   5.342480
    49  Co   5.631170   4.250871   3.015859   4.298109   3.191614
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.806208   0.000000
    23  H    7.527875   1.773823   0.000000
    24  H    7.736719   1.770995   1.776505   0.000000
    25  H    7.303398   2.508648   2.534055   3.101392   0.000000
    26  H    7.506525   2.512378   3.095829   2.553966   1.761624
    27  H    4.954899   4.802626   3.746526   4.638868   2.782851
    28  H    5.764312   4.209428   3.855749   2.827660   3.861692
    29  H    3.385053   6.299331   5.349868   4.919913   5.398615
    30  H    7.288483   6.646900   5.012386   5.833479   7.094883
    31  H    8.622830   8.132446   6.553604   7.466100   8.671508
    32  H    7.436634   8.287317   6.658989   7.286798   8.648461
    33  H    7.340795   7.815400   6.096255   7.378537   7.656674
    34  H    7.480645   9.243869   7.500918   8.570867   9.102574
    35  H    5.034629   6.618517   4.907525   6.144344   5.680681
    36  H    5.577285   9.549747   7.827223   8.459352   9.174705
    37  H    3.136452   9.339861   7.735255   8.159285   8.453399
    38  H    4.327384  10.068544   8.835318   8.476189   9.555716
    39  H    4.334858   9.248100   8.256034   7.623132   8.725798
    40  H    5.460900  10.933214   9.903480   9.271747  10.481118
    41  H    4.330582  11.077755  10.116363   9.592765  10.093999
    42  H    4.326711  11.767638  10.593307  10.279843  10.815460
    43  H    2.175211   8.204575   6.897258   6.825206   7.295108
    44  H    3.190147  11.551059  10.450973  10.355968  10.024954
    45  H    2.159023  10.376934   9.213700   9.486152   8.527845
    46  O    3.649291   7.623833   6.303771   7.255430   5.691741
    47  H    4.044972   8.107292   6.922895   7.845047   5.982483
    48  H    4.524303   7.168336   5.794752   6.963805   5.347954
    49  Co   2.092966   7.349728   5.956365   6.551317   5.757197
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.880740   0.000000
    28  H    2.836889   4.228733   0.000000
    29  H    4.968075   4.251632   2.562297   0.000000
    30  H    7.700874   6.246879   6.708387   6.422632   0.000000
    31  H    9.384501   7.777492   8.481310   8.108122   1.775913
    32  H    9.145063   7.501914   7.744046   6.996845   1.776246
    33  H    8.709500   6.226428   8.113417   7.490409   2.533983
    34  H   10.001209   7.468885   8.986622   7.986535   3.096789
    35  H    6.768503   3.629450   6.216409   5.386576   3.734097
    36  H    9.718170   7.246354   8.023670   6.408291   3.921238
    37  H    8.837544   6.201876   6.933108   4.770237   5.403104
    38  H    9.225379   7.965545   6.568454   4.385376   7.258316
    39  H    8.130687   7.467096   5.376927   3.380042   7.726616
    40  H    9.888532   9.128282   7.111239   5.134760   8.782109
    41  H    9.565312   8.497575   7.045912   4.812985   9.757672
    42  H   10.504846   8.938048   7.985355   5.560447   9.399880
    43  H    7.222373   5.438074   4.919276   2.467166   6.128002
    44  H    9.914879   7.879935   7.922098   5.499163  10.140095
    45  H    8.805498   6.078048   7.397921   5.181691   9.258473
    46  O    6.711309   2.920924   6.345816   5.113892   6.828319
    47  H    7.007525   3.313795   6.834900   5.656427   7.783152
    48  H    6.578113   2.703653   6.491304   5.571959   6.310235
    49  Co   6.356491   3.163331   5.210329   3.477186   6.050909
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771648   0.000000
    33  H    2.509319   3.100458   0.000000
    34  H    2.512851   2.556421   1.758516   0.000000
    35  H    4.821952   4.626750   2.837775   3.917815   0.000000
    36  H    4.231507   2.882721   3.847968   2.787392   4.228780
    37  H    6.318292   4.941667   5.402610   4.939326   4.236799
    38  H    8.387614   6.698974   8.334725   7.861545   7.202550
    39  H    9.104700   7.532207   9.008613   8.849668   7.523157
    40  H    9.955641   8.261203  10.033738   9.591581   8.817637
    41  H   11.076952   9.495309  10.601149  10.364248   8.805109
    42  H   10.506662   8.860649  10.046109   9.548684   8.540679
    43  H    7.521074   6.113522   6.855132   6.842531   5.068181
    44  H   11.380585   9.974974  10.287393  10.121435   8.171458
    45  H   10.503284   9.391712   8.948360   9.075779   6.529060
    46  O    8.040575   7.566696   6.001136   6.809396   3.260719
    47  H    8.987052   8.536935   6.893346   7.713557   4.184411
    48  H    7.450458   7.197990   5.304558   6.312205   2.636813
    49  Co   7.423949   6.587962   5.831354   6.373785   3.196592
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.564886   0.000000
    38  H    5.250314   3.730728   0.000000
    39  H    6.474426   4.788994   1.782334   0.000000
    40  H    6.991531   5.454427   1.769372   1.769656   0.000000
    41  H    7.821214   5.626107   3.094410   2.534799   2.497337
    42  H    6.858405   4.772711   2.538300   3.093901   2.495502
    43  H    4.667898   2.606261   2.595367   2.651450   3.936966
    44  H    7.783864   5.249654   4.761852   4.734211   5.048440
    45  H    7.261803   4.793236   5.929066   5.912541   6.763857
    46  O    6.284490   4.874887   7.509585   7.505991   8.863001
    47  H    7.185562   5.650406   8.151499   8.065339   9.412677
    48  H    6.229112   5.246153   8.071292   8.110175   9.503266
    49  Co   5.201694   3.424418   5.630377   5.612428   6.979848
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.761582   0.000000
    43  H    3.811932   3.777333   0.000000
    44  H    2.922292   2.966085   4.219869   0.000000
    45  H    4.978287   4.999972   4.233243   2.564933   0.000000
    46  O    7.928952   7.936504   5.002507   6.465887   4.198323
    47  H    8.250392   8.337631   5.655049   6.547435   4.113776
    48  H    8.773439   8.742336   5.575850   7.468049   5.256920
    49  Co   6.231551   6.251732   3.093582   5.238164   3.522504
                   46         47         48         49
    46  O    0.000000
    47  H    0.971822   0.000000
    48  H    1.080000   1.712572   0.000000
    49  Co   1.914623   2.638753   2.564160   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.658917   -2.780226    1.558787
      2          6           0       -3.759515   -3.570208    0.569061
      3          6           0       -2.420164   -2.918677    0.383781
      4          6           0       -1.913626   -2.156177   -0.655133
      5          7           0       -1.427662   -2.891387    1.377072
      6          6           0       -0.379757   -2.127883    0.935638
      7          7           0       -0.648543   -1.656860   -0.294119
      8          6           0       -3.203756    4.058997    1.787658
      9          6           0       -2.761033    4.245458    0.311198
     10          6           0       -1.607846    3.354375   -0.048851
     11          6           0       -1.548806    2.155662   -0.739347
     12          7           0       -0.295127    3.585767    0.392452
     13          6           0        0.501464    2.551670   -0.021739
     14          7           0       -0.234255    1.658467   -0.703549
     15          6           0        3.875014    0.005803    3.151720
     16          6           0        4.743569   -0.330172    1.918078
     17          6           0        3.927148   -0.397007    0.656162
     18          6           0        2.578703   -0.177006    0.441065
     19          7           0        4.438766   -0.721650   -0.609958
     20          6           0        3.417990   -0.691731   -1.527511
     21          7           0        2.270375   -0.363282   -0.918065
     22          1           0       -5.638662   -3.264260    1.647234
     23          1           0       -4.814855   -1.755269    1.210502
     24          1           0       -4.217304   -2.738859    2.563814
     25          1           0       -4.247393   -3.619061   -0.409900
     26          1           0       -3.643521   -4.606031    0.918463
     27          1           0       -2.367204   -1.961196   -1.618466
     28          1           0       -1.476625   -3.368963    2.268338
     29          1           0        0.523138   -1.963493    1.499594
     30          1           0       -3.499676    3.020448    1.976563
     31          1           0       -4.060259    4.705186    2.012278
     32          1           0       -2.398454    4.316881    2.488052
     33          1           0       -3.598597    4.009871   -0.354173
     34          1           0       -2.504769    5.298814    0.130130
     35          1           0       -2.327243    1.653554   -1.294597
     36          1           0        0.014208    4.397513    0.912411
     37          1           0        1.561846    2.495480    0.160264
     38          1           0        3.384203    0.980621    3.041678
     39          1           0        3.105324   -0.758055    3.317263
     40          1           0        4.499844    0.048239    4.049987
     41          1           0        5.253259   -1.290854    2.081260
     42          1           0        5.533843    0.427047    1.810594
     43          1           0        1.827119    0.103165    1.159792
     44          1           0        5.405547   -0.944138   -0.816392
     45          1           0        3.541061   -0.904988   -2.577369
     46          8           0       -0.565274   -0.306565   -3.214411
     47          1           0       -0.325331   -0.852923   -3.981456
     48          1           0       -1.584863    0.047807   -3.249904
     49         27           0        0.263329   -0.208839   -1.491144
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2017980      0.1600310      0.1221453
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2161.4572477167 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13217 LenP2D=   51953.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.37D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 EnCoef did     2 forward-backward iterations
 EnCoef did     2 forward-backward iterations
 EnCoef did     4 forward-backward iterations
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1135.47626529     A.U. after   68 cycles
            NFock= 68  Conv=0.77D-08     -V/T= 2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7607 S= 0.5054
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7607,   after     0.7500

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues --  -19.47097 -14.62309 -14.62085 -14.61521 -14.60034
 Alpha  occ. eigenvalues --  -14.60028 -14.58874 -10.50328 -10.49866 -10.49132
 Alpha  occ. eigenvalues --  -10.46678 -10.46315 -10.45861 -10.44426 -10.44254
 Alpha  occ. eigenvalues --  -10.43865 -10.40007 -10.39294 -10.38960 -10.36652
 Alpha  occ. eigenvalues --  -10.35752 -10.35453  -4.04768  -2.75737  -2.73863
 Alpha  occ. eigenvalues --   -2.72424  -1.31980  -1.26634  -1.26335  -1.25769
 Alpha  occ. eigenvalues --   -1.12574  -1.12274  -1.11695  -1.01624  -1.01123
 Alpha  occ. eigenvalues --   -1.00624  -0.94683  -0.94165  -0.93766  -0.86322
 Alpha  occ. eigenvalues --   -0.86268  -0.85769  -0.85379  -0.84910  -0.83760
 Alpha  occ. eigenvalues --   -0.83372  -0.82490  -0.81991  -0.81662  -0.76991
 Alpha  occ. eigenvalues --   -0.76354  -0.75887  -0.75133  -0.69878  -0.69428
 Alpha  occ. eigenvalues --   -0.69120  -0.68321  -0.67781  -0.67240  -0.66899
 Alpha  occ. eigenvalues --   -0.66469  -0.66075  -0.65123  -0.64575  -0.64259
 Alpha  occ. eigenvalues --   -0.64026  -0.63892  -0.63030  -0.62751  -0.61279
 Alpha  occ. eigenvalues --   -0.60759  -0.60042  -0.57874  -0.57300  -0.56953
 Alpha  occ. eigenvalues --   -0.56665  -0.55469  -0.55278  -0.54989  -0.54644
 Alpha  occ. eigenvalues --   -0.54359  -0.53954  -0.53451  -0.52996  -0.52709
 Alpha  occ. eigenvalues --   -0.52141  -0.51123  -0.50426  -0.46696  -0.46146
 Alpha  occ. eigenvalues --   -0.45629
 Alpha virt. eigenvalues --   -0.38300  -0.27296  -0.22894  -0.22727  -0.21998
 Alpha virt. eigenvalues --   -0.19782  -0.18824  -0.18739  -0.17985  -0.17263
 Alpha virt. eigenvalues --   -0.16825  -0.13888  -0.12343  -0.12196  -0.11661
 Alpha virt. eigenvalues --   -0.11054  -0.10268  -0.09067  -0.08469  -0.08038
 Alpha virt. eigenvalues --   -0.07476  -0.06899  -0.05877  -0.05445  -0.05267
 Alpha virt. eigenvalues --   -0.04741  -0.04365  -0.04005  -0.03636  -0.03243
 Alpha virt. eigenvalues --   -0.02750  -0.01653  -0.01539  -0.00740  -0.00206
 Alpha virt. eigenvalues --    0.00065   0.00435   0.00831   0.01363   0.01595
 Alpha virt. eigenvalues --    0.02074   0.02157   0.02483   0.02682   0.02751
 Alpha virt. eigenvalues --    0.03406   0.04072   0.04239   0.04828   0.05012
 Alpha virt. eigenvalues --    0.05204   0.05800   0.06982   0.07089   0.07687
 Alpha virt. eigenvalues --    0.08915   0.09099   0.09950   0.10459   0.10843
 Alpha virt. eigenvalues --    0.11078   0.11652   0.12397   0.12487   0.12731
 Alpha virt. eigenvalues --    0.13591   0.13739   0.14249   0.14739   0.14967
 Alpha virt. eigenvalues --    0.15201   0.15894   0.15934   0.17048   0.17647
 Alpha virt. eigenvalues --    0.18273   0.19328   0.19821   0.20732   0.21917
 Alpha virt. eigenvalues --    0.22141   0.22996   0.23518   0.24193   0.24804
 Alpha virt. eigenvalues --    0.25043   0.25542   0.25765   0.26687   0.26786
 Alpha virt. eigenvalues --    0.27542   0.28700   0.29001   0.30058   0.30498
 Alpha virt. eigenvalues --    0.31073   0.31450   0.32619   0.32911   0.33053
 Alpha virt. eigenvalues --    0.34352   0.34532   0.35190   0.36699   0.38937
 Alpha virt. eigenvalues --    0.39753   0.40736   0.41790   0.43188   0.44878
 Alpha virt. eigenvalues --    0.45286   0.48585   0.49289   0.50432   0.52295
 Alpha virt. eigenvalues --    0.54214   0.54415   0.56171   0.57251   0.57821
 Alpha virt. eigenvalues --    0.60226   0.60690   0.62082   0.63261   0.64096
 Alpha virt. eigenvalues --    0.64680   0.67090   0.67899   0.68719   0.69435
 Alpha virt. eigenvalues --    0.71944   0.72482   0.74232   0.74890   0.76120
 Alpha virt. eigenvalues --    0.76738   0.78328   0.80982   0.85360   0.85742
 Alpha virt. eigenvalues --    0.86752   0.88606   0.89508   0.91838   0.92243
 Alpha virt. eigenvalues --    0.92697   0.93037   0.93096   0.94436   0.94683
 Alpha virt. eigenvalues --    0.94923   0.95584   0.95951   0.96468   0.97322
 Alpha virt. eigenvalues --    0.97477   0.97785   0.98216   0.99281   0.99464
 Alpha virt. eigenvalues --    0.99810   1.02346   1.05409   1.06810   1.09772
 Alpha virt. eigenvalues --    1.10842   1.12253   1.22451   1.23418   1.27135
 Alpha virt. eigenvalues --    1.30832   1.31677   1.35319   1.36311   1.38134
 Alpha virt. eigenvalues --    1.40549   1.49198   1.52181   1.54886   1.56819
 Alpha virt. eigenvalues --    6.97523
  Beta  occ. eigenvalues --  -19.47090 -14.62311 -14.62081 -14.61515 -14.60079
  Beta  occ. eigenvalues --  -14.60026 -14.58754 -10.50323 -10.49861 -10.49128
  Beta  occ. eigenvalues --  -10.46679 -10.46317 -10.45859 -10.44425 -10.44254
  Beta  occ. eigenvalues --  -10.43866 -10.40007 -10.39294 -10.38960 -10.36652
  Beta  occ. eigenvalues --  -10.35752 -10.35453  -3.99366  -2.71856  -2.68341
  Beta  occ. eigenvalues --   -2.64533  -1.31958  -1.26655  -1.26326  -1.25710
  Beta  occ. eigenvalues --   -1.12612  -1.12268  -1.11591  -1.01626  -1.01122
  Beta  occ. eigenvalues --   -1.00614  -0.94687  -0.94163  -0.93751  -0.86306
  Beta  occ. eigenvalues --   -0.86285  -0.85705  -0.85396  -0.84865  -0.83753
  Beta  occ. eigenvalues --   -0.83322  -0.82488  -0.81985  -0.81662  -0.77004
  Beta  occ. eigenvalues --   -0.76350  -0.75857  -0.74936  -0.69849  -0.69415
  Beta  occ. eigenvalues --   -0.69021  -0.68290  -0.67738  -0.67164  -0.66890
  Beta  occ. eigenvalues --   -0.66467  -0.66033  -0.65110  -0.64343  -0.64132
  Beta  occ. eigenvalues --   -0.63886  -0.63710  -0.62851  -0.62363  -0.60822
  Beta  occ. eigenvalues --   -0.59602  -0.58389  -0.57218  -0.56727  -0.56638
  Beta  occ. eigenvalues --   -0.56195  -0.55354  -0.54915  -0.54557  -0.54543
  Beta  occ. eigenvalues --   -0.54210  -0.53532  -0.53304  -0.52595  -0.52375
  Beta  occ. eigenvalues --   -0.50580  -0.50101  -0.46717  -0.46134  -0.45625
  Beta virt. eigenvalues --   -0.35087  -0.30159  -0.27170  -0.22762  -0.22645
  Beta virt. eigenvalues --   -0.21836  -0.19716  -0.18745  -0.18698  -0.17955
  Beta virt. eigenvalues --   -0.17177  -0.16649  -0.13834  -0.12304  -0.12020
  Beta virt. eigenvalues --   -0.11605  -0.10910  -0.10231  -0.09035  -0.08338
  Beta virt. eigenvalues --   -0.08009  -0.07366  -0.06848  -0.05827  -0.05236
  Beta virt. eigenvalues --   -0.05153  -0.04680  -0.04341  -0.03999  -0.03633
  Beta virt. eigenvalues --   -0.03223  -0.02700  -0.01635  -0.01365  -0.00675
  Beta virt. eigenvalues --   -0.00161   0.00077   0.00592   0.00874   0.01373
  Beta virt. eigenvalues --    0.01620   0.02077   0.02163   0.02492   0.02737
  Beta virt. eigenvalues --    0.02769   0.03413   0.04110   0.04257   0.04865
  Beta virt. eigenvalues --    0.05018   0.05209   0.05808   0.07020   0.07126
  Beta virt. eigenvalues --    0.07729   0.08924   0.09108   0.09980   0.10481
  Beta virt. eigenvalues --    0.10879   0.11087   0.11663   0.12419   0.12498
  Beta virt. eigenvalues --    0.12766   0.13600   0.13746   0.14255   0.14762
  Beta virt. eigenvalues --    0.14986   0.15214   0.15906   0.15941   0.17066
  Beta virt. eigenvalues --    0.17693   0.18287   0.19349   0.19853   0.20739
  Beta virt. eigenvalues --    0.21948   0.22254   0.23038   0.23526   0.24207
  Beta virt. eigenvalues --    0.24818   0.25060   0.25573   0.25765   0.26715
  Beta virt. eigenvalues --    0.26822   0.27599   0.28719   0.29013   0.30074
  Beta virt. eigenvalues --    0.30505   0.31080   0.31458   0.32652   0.32935
  Beta virt. eigenvalues --    0.33075   0.34382   0.34577   0.35217   0.36746
  Beta virt. eigenvalues --    0.38972   0.39795   0.40790   0.41820   0.43222
  Beta virt. eigenvalues --    0.44900   0.45308   0.48623   0.49346   0.50506
  Beta virt. eigenvalues --    0.52382   0.54260   0.54667   0.56196   0.57401
  Beta virt. eigenvalues --    0.57938   0.60249   0.60846   0.62143   0.63330
  Beta virt. eigenvalues --    0.64160   0.64740   0.67198   0.68059   0.68984
  Beta virt. eigenvalues --    0.69674   0.72041   0.72812   0.74454   0.75082
  Beta virt. eigenvalues --    0.76278   0.77353   0.80626   0.81214   0.85387
  Beta virt. eigenvalues --    0.85793   0.86784   0.88647   0.89554   0.91886
  Beta virt. eigenvalues --    0.92373   0.92714   0.93049   0.93111   0.94444
  Beta virt. eigenvalues --    0.94697   0.94997   0.95594   0.96075   0.96480
  Beta virt. eigenvalues --    0.97342   0.97484   0.97916   0.98278   0.99391
  Beta virt. eigenvalues --    0.99470   0.99824   1.02379   1.05434   1.06832
  Beta virt. eigenvalues --    1.09797   1.10861   1.12297   1.22465   1.23442
  Beta virt. eigenvalues --    1.27138   1.30856   1.31695   1.35322   1.36375
  Beta virt. eigenvalues --    1.38203   1.40554   1.49221   1.52214   1.54909
  Beta virt. eigenvalues --    1.56834   6.96539
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.312067   0.327828  -0.077991  -0.010820  -0.002190   0.000632
     2  C    0.327828   5.252434   0.326912  -0.045177  -0.040509   0.001891
     3  C   -0.077991   0.326912   4.753254   0.492421   0.373422  -0.076610
     4  C   -0.010820  -0.045177   0.492421   5.412586  -0.051938  -0.216336
     5  N   -0.002190  -0.040509   0.373422  -0.051938   6.497489   0.419785
     6  C    0.000632   0.001891  -0.076610  -0.216336   0.419785   5.143038
     7  N   -0.000383   0.001705  -0.099351   0.351901  -0.085499   0.490649
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
     9  C    0.000000   0.000000   0.000000  -0.000002   0.000000   0.000001
    10  C   -0.000001   0.000001   0.000002  -0.000019  -0.000001   0.000021
    11  C    0.000000   0.000004  -0.000036  -0.000943  -0.000029   0.000500
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    13  C    0.000000   0.000000   0.000017   0.000206   0.000002  -0.000197
    14  N    0.000000   0.000001   0.000004   0.000547  -0.000009  -0.000383
    15  C    0.000000   0.000000   0.000000   0.000000  -0.000001  -0.000138
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000117
    17  C    0.000000   0.000000  -0.000006   0.000026  -0.000006  -0.001058
    18  C    0.000000  -0.000001  -0.000186   0.000290  -0.000171  -0.000715
    19  N    0.000000   0.000000   0.000000   0.000002   0.000000  -0.000094
    20  C    0.000000   0.000000   0.000003  -0.000057   0.000001   0.000661
    21  N    0.000000   0.000000   0.000069   0.000567   0.000032   0.000198
    22  H    0.373547  -0.026886   0.005648  -0.000066   0.000066  -0.000004
    23  H    0.375311  -0.038138  -0.001896   0.002386  -0.000372  -0.000019
    24  H    0.374312  -0.034579  -0.004786   0.000359   0.002558   0.000138
    25  H   -0.036092   0.377057  -0.030718   0.000416   0.003048   0.000124
    26  H   -0.038978   0.359536  -0.015521   0.002581  -0.005510   0.000536
    27  H    0.000480  -0.002278  -0.007943   0.335989   0.001883   0.005429
    28  H    0.000449  -0.004279  -0.015216   0.008312   0.299875  -0.025071
    29  H   -0.000008  -0.000412  -0.005271   0.007415  -0.022530   0.325726
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000022   0.000470   0.000001  -0.000014
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000  -0.000002   0.000000  -0.000016
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000010
    39  H    0.000000   0.000000   0.000000   0.000000  -0.000001  -0.000033
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000002
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    43  H    0.000000   0.000000   0.000029  -0.000054   0.000078   0.000898
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    45  H    0.000000   0.000000   0.000000   0.000002   0.000000  -0.000013
    46  O    0.000000  -0.000003   0.000100  -0.001973   0.000004   0.000180
    47  H    0.000000   0.000000  -0.000002   0.000205   0.000000  -0.000003
    48  H    0.000000  -0.000002   0.000055   0.000676   0.000000   0.000003
    49  Co   0.000320  -0.002049  -0.001045  -0.008312   0.000654  -0.014686
               7          8          9         10         11         12
     1  C   -0.000383   0.000000   0.000000  -0.000001   0.000000   0.000000
     2  C    0.001705   0.000000   0.000000   0.000001   0.000004   0.000000
     3  C   -0.099351   0.000000   0.000000   0.000002  -0.000036   0.000000
     4  C    0.351901   0.000000  -0.000002  -0.000019  -0.000943   0.000000
     5  N   -0.085499   0.000000   0.000000  -0.000001  -0.000029   0.000000
     6  C    0.490649  -0.000001   0.000001   0.000021   0.000500  -0.000001
     7  N    6.466125   0.000001   0.000001  -0.000065  -0.000348  -0.000001
     8  C    0.000001   5.313834   0.327362  -0.078245  -0.011999  -0.002476
     9  C    0.000001   0.327362   5.255240   0.324401  -0.046874  -0.039105
    10  C   -0.000065  -0.078245   0.324401   4.740772   0.501159   0.377319
    11  C   -0.000348  -0.011999  -0.046874   0.501159   5.397989  -0.054444
    12  N   -0.000001  -0.002476  -0.039105   0.377319  -0.054444   6.501127
    13  C    0.000282   0.000794   0.001537  -0.078463  -0.216434   0.420483
    14  N   -0.016756  -0.000492   0.001751  -0.101812   0.369939  -0.088559
    15  C    0.000005   0.000000   0.000000   0.000000   0.000001  -0.000002
    16  C   -0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C   -0.000034   0.000000   0.000000  -0.000008   0.000020  -0.000010
    18  C   -0.001414   0.000001  -0.000001  -0.000263   0.000095  -0.000279
    19  N    0.000023   0.000000   0.000000   0.000000   0.000001   0.000000
    20  C   -0.000045   0.000000   0.000000   0.000001   0.000013  -0.000003
    21  N   -0.003067   0.000000   0.000000   0.000031   0.000824   0.000039
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H   -0.000065   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000005   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000200   0.000000   0.000000   0.000000  -0.000001   0.000000
    26  H   -0.000159   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H   -0.017099   0.000000   0.000000  -0.000004  -0.000202   0.000000
    28  H    0.004400   0.000000   0.000000   0.000000   0.000001   0.000000
    29  H   -0.010334   0.000000   0.000000  -0.000003  -0.000008   0.000000
    30  H    0.000000   0.375692  -0.037960  -0.002303   0.002597  -0.000309
    31  H    0.000000   0.373278  -0.026787   0.005751  -0.000046   0.000057
    32  H    0.000000   0.375015  -0.035498  -0.004275   0.000281   0.002500
    33  H    0.000000  -0.035585   0.377113  -0.030257  -0.000244   0.002924
    34  H    0.000000  -0.039490   0.359332  -0.015348   0.003160  -0.005565
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              13         14         15         16         17         18
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              19         20         21         22         23         24
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              25         26         27         28         29         30
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     9  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.037960
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              31         32         33         34         35         36
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
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     9  C   -0.026787  -0.035498   0.377113   0.359332  -0.001846  -0.004145
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    31  H    0.436744  -0.017907  -0.002062  -0.002128   0.000001  -0.000022
    32  H   -0.017907   0.504294   0.002912  -0.003101   0.000002   0.000357
    33  H   -0.002062   0.002912   0.478980  -0.023264   0.000874   0.000058
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              37         38         39         40         41         42
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    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000002  -0.000005   0.000203   0.000000  -0.000001   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H   -0.000060   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000926   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.409167  -0.000018   0.000001   0.000000   0.000000   0.000001
    38  H   -0.000018   0.508188  -0.026342  -0.018449   0.003051  -0.003623
    39  H    0.000001  -0.026342   0.512007  -0.018078  -0.003675   0.003054
    40  H    0.000000  -0.018449  -0.018078   0.437506  -0.001538  -0.001438
    41  H    0.000000   0.003051  -0.003675  -0.001538   0.480408  -0.028563
    42  H    0.000001  -0.003623   0.003054  -0.001438  -0.028563   0.477617
    43  H   -0.001489   0.000030   0.000195   0.000008   0.000096   0.000125
    44  H    0.000000   0.000001   0.000001  -0.000001   0.000293   0.000196
    45  H    0.000003   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O   -0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  Co   0.003902   0.000773   0.000863  -0.000069   0.000289   0.000358
              43         44         45         46         47         48
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000  -0.000003   0.000000  -0.000002
     3  C    0.000029   0.000000   0.000000   0.000100  -0.000002   0.000055
     4  C   -0.000054   0.000000   0.000002  -0.001973   0.000205   0.000676
     5  N    0.000078   0.000000   0.000000   0.000004   0.000000   0.000000
     6  C    0.000898   0.000001  -0.000013   0.000180  -0.000003   0.000003
     7  N   -0.000371   0.000000  -0.000006  -0.005277  -0.000243   0.000120
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000001   0.000000   0.000000   0.000000   0.000000  -0.000004
    10  C    0.000059   0.000000   0.000000   0.000001   0.000001   0.000072
    11  C    0.000042   0.000000   0.000000  -0.001250   0.000017   0.001373
    12  N    0.000024   0.000000   0.000000   0.000001   0.000000  -0.000001
    13  C    0.000861   0.000001  -0.000020   0.000453  -0.000002   0.000011
    14  N   -0.000022   0.000000  -0.000008  -0.005612   0.000219   0.000001
    15  C    0.001613   0.000098   0.000002   0.000000   0.000000   0.000000
    16  C   -0.002728  -0.002993  -0.000239   0.000000   0.000000   0.000000
    17  C   -0.024986  -0.013240  -0.002132  -0.000024   0.000001   0.000000
    18  C    0.327846   0.008896   0.004909   0.000287  -0.000014  -0.000006
    19  N    0.001851   0.301302  -0.018820   0.000001   0.000000   0.000000
    20  C    0.007258  -0.027200   0.326095  -0.000189  -0.000019  -0.000004
    21  N   -0.017451   0.004465  -0.011786  -0.005191   0.000076   0.000133
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000675  -0.000038   0.000340
    28  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H   -0.000710   0.000000   0.000001  -0.000001   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000001   0.000000   0.000000  -0.000097  -0.000001   0.000986
    36  H   -0.000004   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H   -0.001489   0.000000   0.000003  -0.000002   0.000000   0.000000
    38  H    0.000030   0.000001   0.000000   0.000000   0.000000   0.000000
    39  H    0.000195   0.000001   0.000000   0.000000   0.000000   0.000000
    40  H    0.000008  -0.000001   0.000000   0.000000   0.000000   0.000000
    41  H    0.000096   0.000293   0.000000   0.000000   0.000000   0.000000
    42  H    0.000125   0.000196   0.000000   0.000000   0.000000   0.000000
    43  H    0.413222  -0.000052  -0.000077   0.000003   0.000000   0.000000
    44  H   -0.000052   0.353236   0.000724   0.000000   0.000000   0.000000
    45  H   -0.000077   0.000724   0.411207   0.000026   0.000000   0.000000
    46  O    0.000003   0.000000   0.000026   8.174097   0.270517   0.243577
    47  H    0.000000   0.000000   0.000000   0.270517   0.273401  -0.013967
    48  H    0.000000   0.000000   0.000000   0.243577  -0.013967   0.305274
    49  Co  -0.002381   0.000754   0.004879   0.088266  -0.007807  -0.012710
              49
     1  C    0.000320
     2  C   -0.002049
     3  C   -0.001045
     4  C   -0.008312
     5  N    0.000654
     6  C   -0.014686
     7  N    0.180896
     8  C    0.000179
     9  C   -0.001774
    10  C   -0.000180
    11  C   -0.004840
    12  N    0.000176
    13  C   -0.012328
    14  N    0.160605
    15  C    0.001291
    16  C   -0.002258
    17  C    0.003710
    18  C   -0.018633
    19  N    0.000079
    20  C   -0.016980
    21  N    0.171391
    22  H   -0.000059
    23  H    0.001029
    24  H    0.000174
    25  H    0.000677
    26  H    0.000525
    27  H    0.003044
    28  H    0.000992
    29  H    0.003682
    30  H    0.000862
    31  H   -0.000055
    32  H    0.000183
    33  H    0.000546
    34  H    0.000467
    35  H    0.001551
    36  H    0.001009
    37  H    0.003902
    38  H    0.000773
    39  H    0.000863
    40  H   -0.000069
    41  H    0.000289
    42  H    0.000358
    43  H   -0.002381
    44  H    0.000754
    45  H    0.004879
    46  O    0.088266
    47  H   -0.007807
    48  H   -0.012710
    49  Co  15.710030
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    0.000022  -0.000066   0.000072   0.000048  -0.000018   0.000003
     2  C   -0.000066   0.000096   0.000116  -0.000241  -0.000001  -0.000020
     3  C    0.000072   0.000116  -0.003340   0.000763  -0.000144   0.000434
     4  C    0.000048  -0.000241   0.000763   0.001253   0.000337  -0.000082
     5  N   -0.000018  -0.000001  -0.000144   0.000337   0.002621  -0.000593
     6  C    0.000003  -0.000020   0.000434  -0.000082  -0.000593   0.003745
     7  N    0.000009   0.000095   0.000536  -0.001308  -0.000836   0.000585
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000   0.000000   0.000004   0.000000  -0.000001
    11  C    0.000000   0.000000   0.000003  -0.000048   0.000000   0.000010
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    13  C    0.000000   0.000000   0.000000  -0.000002   0.000000  -0.000007
    14  N    0.000000   0.000000   0.000000   0.000207   0.000003  -0.000064
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    17  C    0.000000   0.000000   0.000000   0.000000   0.000001  -0.000028
    18  C    0.000000   0.000000   0.000001   0.000000  -0.000001   0.000122
    19  N    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000003
    20  C    0.000000   0.000000   0.000000   0.000003   0.000000   0.000017
    21  N    0.000000   0.000000  -0.000001  -0.000046   0.000002  -0.000031
    22  H   -0.000056  -0.000004  -0.000004  -0.000003   0.000001   0.000000
    23  H    0.000001   0.000002  -0.000003   0.000003   0.000001   0.000001
    24  H    0.000006  -0.000002  -0.000002   0.000000   0.000001   0.000000
    25  H   -0.000013   0.000028  -0.000030  -0.000034   0.000000  -0.000003
    26  H   -0.000005  -0.000053   0.000072   0.000019   0.000017   0.000004
    27  H    0.000001   0.000008   0.000136  -0.000049  -0.000004  -0.000018
    28  H   -0.000001   0.000046   0.000171  -0.000127  -0.000253  -0.000215
    29  H    0.000000   0.000001   0.000052  -0.000024   0.000070  -0.000084
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000001  -0.000005   0.000000   0.000001
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000004
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000000   0.000000  -0.000011  -0.000154   0.000000   0.000002
    47  H    0.000000   0.000000   0.000000   0.000069   0.000000   0.000000
    48  H    0.000000   0.000000   0.000004  -0.000046   0.000000   0.000003
    49  Co   0.000007  -0.000013   0.000071  -0.000761   0.000184  -0.000571
               7          8          9         10         11         12
     1  C    0.000009   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000095   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000536   0.000000   0.000000   0.000000   0.000003   0.000000
     4  C   -0.001308   0.000000   0.000000   0.000004  -0.000048   0.000000
     5  N   -0.000836   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.000585   0.000000   0.000000  -0.000001   0.000010   0.000001
     7  N    0.018523   0.000000   0.000000  -0.000028   0.000345  -0.000001
     8  C    0.000000   0.000154  -0.000042  -0.000040   0.000064  -0.000035
     9  C    0.000000  -0.000042   0.000167   0.000178  -0.000228   0.000042
    10  C   -0.000028  -0.000040   0.000178  -0.000687   0.001505  -0.000013
    11  C    0.000345   0.000064  -0.000228   0.001505  -0.001714   0.000518
    12  N   -0.000001  -0.000035   0.000042  -0.000013   0.000518   0.003471
    13  C    0.000012  -0.000003  -0.000011  -0.000008   0.000614   0.000174
    14  N   -0.004680  -0.000013   0.000085  -0.000972  -0.003300  -0.001812
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000040   0.000000   0.000000   0.000000   0.000000   0.000001
    18  C   -0.000067   0.000000   0.000000  -0.000001  -0.000005  -0.000005
    19  N    0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C   -0.000076   0.000000   0.000000   0.000000   0.000000   0.000000
    21  N    0.001622   0.000000   0.000000  -0.000006  -0.000001  -0.000002
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000004   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000025   0.000000   0.000000   0.000000  -0.000007   0.000000
    28  H    0.000140   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000069   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000016   0.000007  -0.000016   0.000004  -0.000001
    31  H    0.000000  -0.000026  -0.000011   0.000007  -0.000003   0.000001
    32  H    0.000000  -0.000006   0.000000   0.000001  -0.000001   0.000003
    33  H    0.000000  -0.000036   0.000017  -0.000019  -0.000034   0.000006
    34  H    0.000000   0.000047  -0.000077   0.000049   0.000026   0.000012
    35  H    0.000019   0.000000   0.000008   0.000004   0.000240  -0.000002
    36  H    0.000000  -0.000028   0.000054   0.000055  -0.000172  -0.000719
    37  H    0.000005   0.000000   0.000001  -0.000006  -0.000057  -0.000209
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H   -0.000048   0.000000   0.000000   0.000001  -0.000001   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000200   0.000000   0.000000  -0.000013   0.000016   0.000000
    47  H   -0.000102   0.000000   0.000000   0.000000  -0.000007   0.000000
    48  H    0.000143   0.000000   0.000000  -0.000007   0.000105   0.000000
    49  Co  -0.014639   0.000003  -0.000006   0.000067   0.000290   0.000220
              13         14         15         16         17         18
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
     4  C   -0.000002   0.000207   0.000000   0.000000   0.000000   0.000000
     5  N    0.000000   0.000003   0.000000   0.000000   0.000001  -0.000001
     6  C   -0.000007  -0.000064   0.000001   0.000001  -0.000028   0.000122
     7  N    0.000012  -0.004680   0.000000   0.000000   0.000040  -0.000067
     8  C   -0.000003  -0.000013   0.000000   0.000000   0.000000   0.000000
     9  C   -0.000011   0.000085   0.000000   0.000000   0.000000   0.000000
    10  C   -0.000008  -0.000972   0.000000   0.000000   0.000000  -0.000001
    11  C    0.000614  -0.003300   0.000000   0.000000   0.000000  -0.000005
    12  N    0.000174  -0.001812   0.000000   0.000000   0.000001  -0.000005
    13  C   -0.001387  -0.001576   0.000000   0.000001   0.000002   0.000107
    14  N   -0.001576   0.093551   0.000000   0.000000  -0.000018  -0.000273
    15  C    0.000000   0.000000  -0.000028   0.000014  -0.000035  -0.000013
    16  C    0.000001   0.000000   0.000014  -0.000147   0.000144  -0.000156
    17  C    0.000002  -0.000018  -0.000035   0.000144  -0.002000   0.000472
    18  C    0.000107  -0.000273  -0.000013  -0.000156   0.000472   0.000315
    19  N    0.000000   0.000001   0.000003  -0.000031   0.000146   0.000169
    20  C    0.000006  -0.000028   0.000002   0.000021   0.000501  -0.000543
    21  N    0.000148  -0.001190   0.000006   0.000010   0.000661   0.000397
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000011   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H   -0.000001   0.000006   0.000000   0.000000  -0.000009   0.000001
    30  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H   -0.000001   0.000010   0.000000   0.000000   0.000000   0.000000
    34  H    0.000003  -0.000004   0.000000   0.000000   0.000000   0.000000
    35  H   -0.000009  -0.000025   0.000000   0.000000   0.000000   0.000000
    36  H   -0.000124   0.000315   0.000000   0.000000   0.000000   0.000001
    37  H    0.000360  -0.000099   0.000000   0.000000  -0.000009   0.000051
    38  H    0.000000   0.000000   0.000000  -0.000001   0.000001   0.000000
    39  H    0.000000   0.000000   0.000002   0.000002  -0.000002  -0.000001
    40  H    0.000000   0.000000   0.000006  -0.000001   0.000001   0.000000
    41  H    0.000000   0.000000   0.000004  -0.000009   0.000018   0.000026
    42  H    0.000000   0.000000   0.000004   0.000038  -0.000048   0.000017
    43  H    0.000005   0.000064   0.000012  -0.000012   0.000261  -0.000258
    44  H    0.000000   0.000000   0.000001   0.000008   0.000111  -0.000070
    45  H    0.000000   0.000000   0.000000   0.000000   0.000044  -0.000021
    46  O    0.000016  -0.000976   0.000000   0.000000  -0.000001  -0.000001
    47  H   -0.000001   0.000059   0.000000   0.000000   0.000000   0.000000
    48  H    0.000001  -0.000219   0.000000   0.000000   0.000000   0.000000
    49  Co  -0.000471  -0.032695  -0.000002  -0.000016  -0.000015  -0.000539
              19         20         21         22         23         24
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              25         26         27         28         29         30
     1  C   -0.000013  -0.000005   0.000001  -0.000001   0.000000   0.000000
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     6  C   -0.000003   0.000004  -0.000018  -0.000215  -0.000084   0.000000
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     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000007
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    49  Co  -0.000003   0.000003  -0.000009  -0.000030  -0.000020   0.000001
              31         32         33         34         35         36
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
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     8  C   -0.000026  -0.000006  -0.000036   0.000047   0.000000  -0.000028
     9  C   -0.000011   0.000000   0.000017  -0.000077   0.000008   0.000054
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              37         38         39         40         41         42
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
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     6  C    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000000
     7  N    0.000005   0.000000   0.000000   0.000000   0.000000   0.000000
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
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              43         44         45         46         47         48
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     5  N   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.000004   0.000000   0.000000   0.000002   0.000000   0.000003
     7  N   -0.000048   0.000000   0.000000   0.000200  -0.000102   0.000143
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
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              49
     1  C    0.000007
     2  C   -0.000013
     3  C    0.000071
     4  C   -0.000761
     5  N    0.000184
     6  C   -0.000571
     7  N   -0.014639
     8  C    0.000003
     9  C   -0.000006
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    12  N    0.000220
    13  C   -0.000471
    14  N   -0.032695
    15  C   -0.000002
    16  C   -0.000016
    17  C   -0.000015
    18  C   -0.000539
    19  N    0.000043
    20  C   -0.000661
    21  N    0.000194
    22  H   -0.000001
    23  H    0.000002
    24  H    0.000000
    25  H   -0.000003
    26  H    0.000003
    27  H   -0.000009
    28  H   -0.000030
    29  H   -0.000020
    30  H    0.000001
    31  H    0.000000
    32  H    0.000000
    33  H   -0.000002
    34  H    0.000001
    35  H   -0.000073
    36  H   -0.000021
    37  H   -0.000122
    38  H   -0.000002
    39  H    0.000003
    40  H   -0.000001
    41  H   -0.000004
    42  H    0.000003
    43  H    0.000045
    44  H   -0.000001
    45  H    0.000026
    46  O   -0.004472
    47  H   -0.000676
    48  H   -0.000023
    49  Co   1.025095
 Mulliken charges and spin densities:
               1          2
     1  C   -0.598483   0.000009
     2  C   -0.453057  -0.000006
     3  C    0.384623  -0.001105
     4  C   -0.281656  -0.000226
     5  N   -0.390134   0.001387
     6  C   -0.055148   0.003211
     7  N   -0.255672   0.000597
     8  C   -0.598476   0.000056
     9  C   -0.452339   0.000182
    10  C    0.388140   0.000055
    11  C   -0.291143  -0.001841
    12  N   -0.392268   0.001650
    13  C   -0.070987  -0.002149
    14  N   -0.275332   0.046368
    15  C   -0.606805  -0.000025
    16  C   -0.419044  -0.000133
    17  C    0.326750   0.000238
    18  C   -0.299699  -0.000276
    19  N   -0.376418  -0.000538
    20  C   -0.090693   0.003898
    21  N   -0.275859  -0.022276
    22  H    0.252922   0.000029
    23  H    0.207300  -0.000013
    24  H    0.197284   0.000000
    25  H    0.230608  -0.000014
    26  H    0.235362  -0.000157
    27  H    0.251982   0.000067
    28  H    0.369221   0.000111
    29  H    0.279007  -0.000250
    30  H    0.207284  -0.000020
    31  H    0.251135   0.000069
    32  H    0.197802  -0.000004
    33  H    0.230837   0.000051
    34  H    0.231696  -0.000160
    35  H    0.240911   0.000457
    36  H    0.366570   0.000705
    37  H    0.290618   0.000536
    38  H    0.197897  -0.000006
    39  H    0.194480   0.000003
    40  H    0.253268   0.000000
    41  H    0.242442  -0.000027
    42  H    0.245044   0.000054
    43  H    0.296087  -0.000191
    44  H    0.373519  -0.000204
    45  H    0.285254  -0.000292
    46  O   -0.758568  -0.000586
    47  H    0.477659   0.000744
    48  H    0.474073  -0.000384
    49  Co   0.762006   0.970408
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.059022   0.000024
     2  C    0.012913  -0.000178
     3  C    0.384623  -0.001105
     4  C   -0.029675  -0.000159
     5  N   -0.020913   0.001498
     6  C    0.223859   0.002961
     7  N   -0.255672   0.000597
     8  C    0.057746   0.000101
     9  C    0.010194   0.000073
    10  C    0.388140   0.000055
    11  C   -0.050232  -0.001384
    12  N   -0.025698   0.002355
    13  C    0.219630  -0.001613
    14  N   -0.275332   0.046368
    15  C    0.038840  -0.000028
    16  C    0.068443  -0.000106
    17  C    0.326750   0.000238
    18  C   -0.003612  -0.000467
    19  N   -0.002899  -0.000743
    20  C    0.194561   0.003606
    21  N   -0.275859  -0.022276
    46  O    0.193164  -0.000226
    49  Co   0.762006   0.970408
 Electronic spatial extent (au):  <R**2>=           9936.3161
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              2.2861    Y=             -1.2707    Z=             -3.2438  Tot=              4.1670
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -41.8325   YY=            -74.3673   ZZ=            -86.0868
   XY=              0.2147   XZ=              2.9902   YZ=              3.6450
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             25.5964   YY=             -6.9384   ZZ=            -18.6579
   XY=              0.2147   XZ=              2.9902   YZ=              3.6450
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            207.7424  YYY=             95.0996  ZZZ=           -150.8094  XYY=           -111.9391
  XXY=            -76.1492  XXZ=             -8.2112  XZZ=              8.3935  YZZ=            -60.2211
  YYZ=             66.1792  XYZ=             25.4920
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -4220.4891 YYYY=          -3533.9119 ZZZZ=          -1287.5053 XXXY=           -100.9216
 XXXZ=            -51.5831 YYYX=             20.4393 YYYZ=             40.4335 ZZZX=            105.6345
 ZZZY=             82.8402 XXYY=          -1366.1119 XXZZ=          -1052.7790 YYZZ=           -944.8691
 XXYZ=             10.1901 YYXZ=           -135.9862 ZZXY=             11.4648
 N-N= 2.161457247717D+03 E-N=-6.927829983094D+03  KE= 1.071687183782D+03
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00003       0.03911       0.01395       0.01305
     2  C(13)              0.00007       0.08372       0.02987       0.02792
     3  C(13)             -0.00009      -0.10044      -0.03584      -0.03350
     4  C(13)              0.00014       0.15503       0.05532       0.05171
     5  N(14)              0.00101       0.32483       0.11591       0.10835
     6  C(13)              0.00036       0.40493       0.14449       0.13507
     7  N(14)              0.01274       4.11732       1.46916       1.37339
     8  C(13)              0.00005       0.05979       0.02133       0.01994
     9  C(13)              0.00012       0.13459       0.04803       0.04490
    10  C(13)              0.00130       1.46687       0.52342       0.48930
    11  C(13)             -0.00034      -0.38590      -0.13770      -0.12872
    12  N(14)              0.00419       1.35271       0.48268       0.45122
    13  C(13)              0.00423       4.75876       1.69804       1.58735
    14  N(14)              0.06925      22.37471       7.98385       7.46340
    15  C(13)             -0.00001      -0.01058      -0.00377      -0.00353
    16  C(13)             -0.00005      -0.05113      -0.01825      -0.01706
    17  C(13)             -0.00054      -0.61143      -0.21817      -0.20395
    18  C(13)             -0.00022      -0.25214      -0.08997      -0.08410
    19  N(14)             -0.00100      -0.32465      -0.11584      -0.10829
    20  C(13)             -0.00105      -1.18187      -0.42172      -0.39423
    21  N(14)             -0.02210      -7.14204      -2.54846      -2.38233
    22  H(1)               0.00000      -0.00430      -0.00154      -0.00144
    23  H(1)               0.00000      -0.01989      -0.00710      -0.00664
    24  H(1)               0.00000       0.01759       0.00628       0.00587
    25  H(1)              -0.00001      -0.04965      -0.01772      -0.01656
    26  H(1)              -0.00007      -0.32327      -0.11535      -0.10783
    27  H(1)              -0.00001      -0.02620      -0.00935      -0.00874
    28  H(1)               0.00002       0.08076       0.02882       0.02694
    29  H(1)              -0.00009      -0.39767      -0.14190      -0.13265
    30  H(1)               0.00000      -0.02173      -0.00775      -0.00725
    31  H(1)               0.00003       0.12099       0.04317       0.04036
    32  H(1)               0.00000       0.00606       0.00216       0.00202
    33  H(1)               0.00002       0.08484       0.03027       0.02830
    34  H(1)              -0.00008      -0.36257      -0.12938      -0.12094
    35  H(1)               0.00023       1.01936       0.36373       0.34002
    36  H(1)               0.00026       1.16050       0.41409       0.38710
    37  H(1)               0.00022       1.00544       0.35877       0.33538
    38  H(1)               0.00000      -0.01030      -0.00368      -0.00344
    39  H(1)               0.00000       0.00965       0.00344       0.00322
    40  H(1)               0.00000      -0.00373      -0.00133      -0.00124
    41  H(1)               0.00000      -0.01853      -0.00661      -0.00618
    42  H(1)               0.00003       0.14981       0.05346       0.04997
    43  H(1)              -0.00012      -0.52382      -0.18691      -0.17473
    44  H(1)              -0.00010      -0.42815      -0.15278      -0.14282
    45  H(1)              -0.00013      -0.58841      -0.20996      -0.19627
    46  O(17)              0.00116      -0.70469      -0.25145      -0.23506
    47  H(1)               0.00061       2.73033       0.97425       0.91074
    48  H(1)              -0.00020      -0.87733      -0.31305      -0.29265
    49  Co(59)             0.00000       0.00125       0.00045       0.00042
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.000527     -0.000283     -0.000244
     2   Atom        0.000602     -0.000076     -0.000526
     3   Atom        0.001167     -0.000787     -0.000380
     4   Atom        0.004821     -0.000978     -0.003843
     5   Atom        0.000206     -0.001659      0.001453
     6   Atom       -0.005663     -0.000145      0.005808
     7   Atom       -0.018813      0.025821     -0.007008
     8   Atom        0.000023      0.000087     -0.000110
     9   Atom        0.000106      0.000503     -0.000609
    10   Atom       -0.000611      0.000510      0.000101
    11   Atom        0.003804      0.001373     -0.005177
    12   Atom       -0.001708      0.000036      0.001671
    13   Atom       -0.004255      0.001621      0.002634
    14   Atom       -0.047275      0.086167     -0.038892
    15   Atom        0.000092     -0.000666      0.000575
    16   Atom        0.000561     -0.000629      0.000067
    17   Atom        0.001018     -0.000375     -0.000642
    18   Atom        0.004087     -0.004267      0.000180
    19   Atom        0.001756      0.001231     -0.002987
    20   Atom        0.004574      0.001481     -0.006055
    21   Atom       -0.010956      0.007977      0.002979
    22   Atom        0.000344     -0.000173     -0.000171
    23   Atom        0.000810     -0.000539     -0.000272
    24   Atom        0.000220     -0.000292      0.000072
    25   Atom        0.000652      0.000030     -0.000682
    26   Atom        0.000101      0.000217     -0.000318
    27   Atom        0.005048     -0.000584     -0.004464
    28   Atom       -0.000789      0.000075      0.000714
    29   Atom       -0.003263     -0.000914      0.004178
    30   Atom        0.000134     -0.000129     -0.000006
    31   Atom        0.000024      0.000103     -0.000126
    32   Atom       -0.000264      0.000176      0.000088
    33   Atom        0.000348      0.000363     -0.000710
    34   Atom       -0.000239      0.000741     -0.000502
    35   Atom        0.005113     -0.000532     -0.004581
    36   Atom       -0.001150      0.001577     -0.000427
    37   Atom       -0.001548      0.002521     -0.000973
    38   Atom       -0.000035     -0.000694      0.000729
    39   Atom       -0.000168     -0.000760      0.000928
    40   Atom        0.000052     -0.000412      0.000359
    41   Atom        0.000546     -0.000548      0.000002
    42   Atom        0.000656     -0.000566     -0.000090
    43   Atom       -0.000838     -0.004225      0.005063
    44   Atom        0.001805     -0.000830     -0.000975
    45   Atom        0.005194     -0.002871     -0.002323
    46   Atom       -0.006932      0.015525     -0.008593
    47   Atom       -0.006453     -0.007195      0.013648
    48   Atom        0.005448     -0.007760      0.002313
    49   Atom       -1.776992      2.076236     -0.299244
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000475     -0.000598     -0.000326
     2   Atom        0.000893     -0.000528     -0.000363
     3   Atom        0.001928     -0.001483     -0.000913
     4   Atom        0.003844     -0.003581     -0.002127
     5   Atom       -0.003016     -0.004585      0.000877
     6   Atom        0.000299     -0.003874     -0.000829
     7   Atom        0.014366     -0.001672     -0.018515
     8   Atom       -0.000631     -0.000615      0.000607
     9   Atom       -0.001329     -0.000661      0.000917
    10   Atom       -0.002939     -0.001469      0.003942
    11   Atom       -0.007315     -0.003109      0.003384
    12   Atom       -0.002251     -0.004087      0.006638
    13   Atom        0.001568      0.005970      0.011681
    14   Atom       -0.040205     -0.012573      0.040363
    15   Atom        0.000055      0.001034      0.000033
    16   Atom        0.000041      0.000992     -0.000013
    17   Atom        0.000510      0.001823     -0.000139
    18   Atom        0.000014      0.006654      0.000184
    19   Atom        0.002283     -0.000805      0.001151
    20   Atom        0.003908      0.000438     -0.002630
    21   Atom       -0.007432     -0.008169     -0.001717
    22   Atom        0.000369     -0.000377     -0.000196
    23   Atom        0.000461     -0.000788     -0.000246
    24   Atom        0.000409     -0.000665     -0.000366
    25   Atom        0.001041     -0.000355     -0.000255
    26   Atom        0.000759     -0.000404     -0.000434
    27   Atom        0.005836      0.000370      0.000240
    28   Atom        0.000543     -0.000853     -0.001498
    29   Atom       -0.000315      0.000918     -0.003971
    30   Atom       -0.000656     -0.000764      0.000601
    31   Atom       -0.000438     -0.000318      0.000346
    32   Atom       -0.000444     -0.000416      0.000673
    33   Atom       -0.001129     -0.000287      0.000317
    34   Atom       -0.000721     -0.000211      0.000386
    35   Atom       -0.005946     -0.000414      0.000358
    36   Atom        0.000025     -0.000072      0.001622
    37   Atom        0.003562      0.002801      0.004297
    38   Atom        0.000261      0.001082      0.000371
    39   Atom       -0.000127      0.001052     -0.000199
    40   Atom        0.000023      0.000607      0.000030
    41   Atom       -0.000237      0.000805     -0.000169
    42   Atom        0.000131      0.000771      0.000094
    43   Atom        0.000544      0.006228      0.000891
    44   Atom       -0.000360      0.000468     -0.000033
    45   Atom       -0.001494     -0.002535      0.000327
    46   Atom        0.015920      0.021304      0.010072
    47   Atom        0.001299      0.005065      0.004849
    48   Atom       -0.001613      0.011641     -0.001357
    49   Atom       -0.516265     -1.572189      0.776061
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0006    -0.081    -0.029    -0.027  0.2279  0.5049  0.8325
     1 C(13)  Bbb    -0.0005    -0.065    -0.023    -0.022 -0.5498  0.7724 -0.3179
              Bcc     0.0011     0.147     0.052     0.049  0.8036  0.3853 -0.4536
 
              Baa    -0.0007    -0.099    -0.035    -0.033  0.2688  0.1593  0.9499
     2 C(13)  Bbb    -0.0007    -0.093    -0.033    -0.031 -0.5622  0.8267  0.0205
              Bcc     0.0014     0.192     0.068     0.064  0.7821  0.5396 -0.3117
 
              Baa    -0.0020    -0.265    -0.094    -0.088 -0.5230  0.8523  0.0013
     3 C(13)  Bbb    -0.0012    -0.165    -0.059    -0.055  0.3736  0.2278  0.8992
              Bcc     0.0032     0.429     0.153     0.143  0.7661  0.4708 -0.4376
 
              Baa    -0.0053    -0.713    -0.254    -0.238  0.2366  0.2507  0.9387
     4 C(13)  Bbb    -0.0029    -0.384    -0.137    -0.128 -0.4852  0.8675 -0.1094
              Bcc     0.0082     1.097     0.391     0.366  0.8418  0.4296 -0.3269
 
              Baa    -0.0049    -0.189    -0.068    -0.063  0.7146  0.5439  0.4399
     5 N(14)  Bbb    -0.0014    -0.056    -0.020    -0.019 -0.2258  0.7745 -0.5909
              Bcc     0.0064     0.245     0.088     0.082 -0.6621  0.3230  0.6763
 
              Baa    -0.0068    -0.919    -0.328    -0.307  0.9563 -0.0065  0.2923
     6 C(13)  Bbb    -0.0003    -0.034    -0.012    -0.011 -0.0291  0.9927  0.1172
              Bcc     0.0071     0.953     0.340     0.318 -0.2909 -0.1205  0.9491
 
              Baa    -0.0242    -0.934    -0.333    -0.312  0.8778 -0.3662 -0.3087
     7 N(14)  Bbb    -0.0133    -0.514    -0.183    -0.171  0.4151  0.2600  0.8718
              Bcc     0.0375     1.448     0.517     0.483  0.2390  0.8935 -0.3803
 
              Baa    -0.0007    -0.090    -0.032    -0.030  0.5366 -0.2090  0.8176
     8 C(13)  Bbb    -0.0006    -0.077    -0.027    -0.026  0.6072  0.7684 -0.2021
              Bcc     0.0012     0.166     0.059     0.055 -0.5860  0.6049  0.5392
 
              Baa    -0.0011    -0.154    -0.055    -0.051 -0.2947 -0.6339  0.7151
     9 C(13)  Bbb    -0.0010    -0.130    -0.046    -0.043  0.7485  0.3121  0.5851
              Bcc     0.0021     0.284     0.101     0.095 -0.5941  0.7076  0.3825
 
              Baa    -0.0041    -0.543    -0.194    -0.181  0.3876  0.7330 -0.5590
    10 C(13)  Bbb    -0.0018    -0.237    -0.084    -0.079  0.8077  0.0223  0.5892
              Bcc     0.0058     0.780     0.278     0.260 -0.4444  0.6798  0.5834
 
              Baa    -0.0066    -0.887    -0.317    -0.296  0.0022 -0.3885  0.9214
    11 C(13)  Bbb    -0.0047    -0.625    -0.223    -0.209  0.6846  0.6722  0.2818
              Bcc     0.0113     1.512     0.540     0.504  0.7289 -0.6302 -0.2675
 
              Baa    -0.0062    -0.239    -0.085    -0.080  0.3235 -0.6332  0.7032
    12 N(14)  Bbb    -0.0032    -0.125    -0.044    -0.042  0.8663  0.4971  0.0491
              Bcc     0.0094     0.363     0.130     0.121 -0.3807  0.5933  0.7093
 
              Baa    -0.0111    -1.494    -0.533    -0.498 -0.4621 -0.5673  0.6816
    13 C(13)  Bbb    -0.0042    -0.563    -0.201    -0.188  0.8447 -0.5156  0.1435
              Bcc     0.0153     2.058     0.734     0.686  0.2701  0.6421  0.7175
 
              Baa    -0.0587    -2.262    -0.807    -0.755  0.9622  0.2241  0.1545
    14 N(14)  Bbb    -0.0507    -1.957    -0.698    -0.653 -0.0817 -0.3039  0.9492
              Bcc     0.1094     4.219     1.505     1.407 -0.2596  0.9260  0.2741
 
              Baa    -0.0007    -0.099    -0.035    -0.033  0.7489 -0.3155 -0.5828
    15 C(13)  Bbb    -0.0007    -0.089    -0.032    -0.030  0.2301  0.9485 -0.2178
              Bcc     0.0014     0.187     0.067     0.063  0.6214  0.0290  0.7829
 
              Baa    -0.0007    -0.097    -0.035    -0.032 -0.5786  0.3568  0.7334
    16 C(13)  Bbb    -0.0006    -0.083    -0.029    -0.028  0.2107  0.9341 -0.2883
              Bcc     0.0013     0.179     0.064     0.060  0.7880  0.0122  0.6156
 
              Baa    -0.0019    -0.257    -0.092    -0.086 -0.5419  0.2514  0.8020
    17 C(13)  Bbb    -0.0003    -0.043    -0.015    -0.014  0.0230  0.9583 -0.2849
              Bcc     0.0022     0.301     0.107     0.100  0.8402  0.1359  0.5250
 
              Baa    -0.0048    -0.649    -0.232    -0.216 -0.5804 -0.2381  0.7788
    18 C(13)  Bbb    -0.0042    -0.568    -0.203    -0.190 -0.1498  0.9712  0.1853
              Bcc     0.0091     1.217     0.434     0.406  0.8005  0.0091  0.5993
 
              Baa    -0.0037    -0.142    -0.051    -0.047  0.2763 -0.3398  0.8990
    19 N(14)  Bbb    -0.0001    -0.005    -0.002    -0.002 -0.6121  0.6589  0.4372
              Bcc     0.0038     0.146     0.052     0.049  0.7409  0.6711  0.0259
 
              Baa    -0.0071    -0.956    -0.341    -0.319 -0.1519  0.3513  0.9239
    20 C(13)  Bbb    -0.0002    -0.027    -0.010    -0.009 -0.5670  0.7347 -0.3725
              Bcc     0.0073     0.983     0.351     0.328  0.8096  0.5804 -0.0876
 
              Baa    -0.0170    -0.654    -0.234    -0.218  0.8773  0.2878  0.3840
    21 N(14)  Bbb     0.0062     0.239     0.085     0.080 -0.2863 -0.3284  0.9001
              Bcc     0.0108     0.415     0.148     0.139 -0.3851  0.8996  0.2057
 
              Baa    -0.0004    -0.197    -0.070    -0.066  0.3552  0.2359  0.9045
    22 H(1)   Bbb    -0.0004    -0.195    -0.070    -0.065 -0.4779  0.8774 -0.0411
              Bcc     0.0007     0.392     0.140     0.131  0.8034  0.4177 -0.4244
 
              Baa    -0.0007    -0.367    -0.131    -0.122  0.3119  0.4327  0.8459
    23 H(1)   Bbb    -0.0007    -0.363    -0.129    -0.121 -0.4180  0.8620 -0.2868
              Bcc     0.0014     0.730     0.261     0.244  0.8532  0.2641 -0.4497
 
              Baa    -0.0005    -0.279    -0.100    -0.093  0.6344  0.0943  0.7672
    24 H(1)   Bbb    -0.0005    -0.276    -0.099    -0.092 -0.3502  0.9199  0.1766
              Bcc     0.0010     0.555     0.198     0.185  0.6891  0.3807 -0.6166
 
              Baa    -0.0008    -0.411    -0.147    -0.137  0.3202 -0.1172  0.9401
    25 H(1)   Bbb    -0.0007    -0.397    -0.142    -0.132 -0.5273  0.8023  0.2796
              Bcc     0.0015     0.808     0.288     0.270  0.7870  0.5853 -0.1952
 
              Baa    -0.0006    -0.321    -0.115    -0.107  0.7407 -0.6712  0.0283
    26 H(1)   Bbb    -0.0006    -0.297    -0.106    -0.099  0.2309  0.2939  0.9275
              Bcc     0.0012     0.618     0.221     0.206  0.6309  0.6805 -0.3727
 
              Baa    -0.0045    -2.390    -0.853    -0.797 -0.0139 -0.0406  0.9991
    27 H(1)   Bbb    -0.0042    -2.266    -0.809    -0.756 -0.5323  0.8461  0.0270
              Bcc     0.0087     4.656     1.661     1.553  0.8464  0.5314  0.0334
 
              Baa    -0.0012    -0.661    -0.236    -0.220  0.6469  0.4417  0.6216
    28 H(1)   Bbb    -0.0010    -0.544    -0.194    -0.182  0.6952 -0.6767 -0.2426
              Bcc     0.0023     1.205     0.430     0.402 -0.3135 -0.5891  0.7448
 
              Baa    -0.0034    -1.832    -0.654    -0.611  0.9015 -0.3295 -0.2806
    29 H(1)   Bbb    -0.0030    -1.606    -0.573    -0.536  0.4215  0.8154  0.3967
              Bcc     0.0064     3.438     1.227     1.147  0.0981 -0.4759  0.8740
 
              Baa    -0.0007    -0.375    -0.134    -0.125  0.6582 -0.0357  0.7520
    30 H(1)   Bbb    -0.0007    -0.352    -0.126    -0.117  0.4059  0.8581 -0.3145
              Bcc     0.0014     0.727     0.259     0.243  0.6340 -0.5123 -0.5793
 
              Baa    -0.0004    -0.202    -0.072    -0.067  0.7199  0.1725  0.6723
    31 H(1)   Bbb    -0.0004    -0.200    -0.071    -0.067  0.3562  0.7395 -0.5711
              Bcc     0.0008     0.402     0.144     0.134 -0.5957  0.6506  0.4709
 
              Baa    -0.0005    -0.290    -0.103    -0.097  0.0203 -0.6767  0.7360
    32 H(1)   Bbb    -0.0005    -0.287    -0.103    -0.096  0.9111  0.3157  0.2651
              Bcc     0.0011     0.577     0.206     0.192 -0.4118  0.6652  0.6229
 
              Baa    -0.0008    -0.428    -0.153    -0.143 -0.2772 -0.4925  0.8250
    33 H(1)   Bbb    -0.0008    -0.406    -0.145    -0.135  0.6670  0.5193  0.5342
              Bcc     0.0016     0.835     0.298     0.278 -0.6916  0.6983  0.1845
 
              Baa    -0.0006    -0.333    -0.119    -0.111  0.8387  0.3181  0.4420
    34 H(1)   Bbb    -0.0006    -0.326    -0.116    -0.109 -0.3004 -0.4067  0.8628
              Bcc     0.0012     0.659     0.235     0.220 -0.4542  0.8564  0.2455
 
              Baa    -0.0046    -2.467    -0.880    -0.823 -0.0944 -0.2220  0.9705
    35 H(1)   Bbb    -0.0043    -2.279    -0.813    -0.760  0.5273  0.8157  0.2379
              Bcc     0.0089     4.745     1.693     1.583  0.8444 -0.5342 -0.0401
 
              Baa    -0.0014    -0.725    -0.259    -0.242  0.3378 -0.4573  0.8226
    36 H(1)   Bbb    -0.0011    -0.599    -0.214    -0.200  0.9412  0.1676 -0.2933
              Bcc     0.0025     1.324     0.472     0.442 -0.0037  0.8734  0.4870
 
              Baa    -0.0041    -2.200    -0.785    -0.734 -0.5872 -0.1935  0.7860
    37 H(1)   Bbb    -0.0035    -1.875    -0.669    -0.626  0.6782 -0.6476  0.3473
              Bcc     0.0076     4.075     1.454     1.359  0.4418  0.7370  0.5115
 
              Baa    -0.0008    -0.427    -0.152    -0.142  0.7982  0.1117 -0.5919
    38 H(1)   Bbb    -0.0008    -0.418    -0.149    -0.140 -0.2050  0.9744 -0.0927
              Bcc     0.0016     0.845     0.302     0.282  0.5664  0.1953  0.8007
 
              Baa    -0.0008    -0.431    -0.154    -0.144  0.8422  0.2399 -0.4828
    39 H(1)   Bbb    -0.0008    -0.418    -0.149    -0.139 -0.1559  0.9656  0.2080
              Bcc     0.0016     0.848     0.303     0.283  0.5162 -0.0999  0.8506
 
              Baa    -0.0004    -0.224    -0.080    -0.075  0.7884  0.0250 -0.6147
    40 H(1)   Bbb    -0.0004    -0.220    -0.079    -0.073 -0.0382  0.9992 -0.0082
              Bcc     0.0008     0.445     0.159     0.148  0.6140  0.0299  0.7887
 
              Baa    -0.0006    -0.319    -0.114    -0.106  0.1537  0.9855  0.0720
    41 H(1)   Bbb    -0.0006    -0.307    -0.110    -0.102 -0.5783  0.0307  0.8152
              Bcc     0.0012     0.626     0.223     0.209  0.8012 -0.1669  0.5747
 
              Baa    -0.0006    -0.314    -0.112    -0.105  0.2371  0.8192 -0.5221
    42 H(1)   Bbb    -0.0006    -0.302    -0.108    -0.101 -0.4824  0.5658  0.6687
              Bcc     0.0012     0.616     0.220     0.206  0.8432  0.0934  0.5294
 
              Baa    -0.0048    -2.550    -0.910    -0.851  0.8431  0.0354 -0.5367
    43 H(1)   Bbb    -0.0043    -2.298    -0.820    -0.766 -0.0718  0.9963 -0.0470
              Bcc     0.0091     4.848     1.730     1.617  0.5330  0.0782  0.8425
 
              Baa    -0.0011    -0.563    -0.201    -0.188 -0.1774 -0.1429  0.9737
    44 H(1)   Bbb    -0.0009    -0.466    -0.166    -0.155  0.1036  0.9812  0.1629
              Bcc     0.0019     1.029     0.367     0.343  0.9787 -0.1297  0.1592
 
              Baa    -0.0032    -1.726    -0.616    -0.576  0.3111  0.7369  0.6002
    45 H(1)   Bbb    -0.0030    -1.595    -0.569    -0.532  0.1117 -0.6555  0.7469
              Bcc     0.0062     3.321     1.185     1.108  0.9438 -0.1653 -0.2862
 
              Baa    -0.0295     2.132     0.761     0.711  0.7203 -0.1012 -0.6863
    46 O(17)  Bbb    -0.0037     0.266     0.095     0.089 -0.4541  0.6790 -0.5768
              Bcc     0.0331    -2.398    -0.856    -0.800  0.5244  0.7271  0.4431
 
              Baa    -0.0083    -4.435    -1.583    -1.479 -0.2491  0.9562 -0.1537
    47 H(1)   Bbb    -0.0076    -4.070    -1.452    -1.358  0.9414  0.2019 -0.2701
              Bcc     0.0159     8.505     3.035     2.837  0.2273  0.2120  0.9505
 
              Baa    -0.0080    -4.250    -1.516    -1.418  0.3109  0.9221 -0.2305
    48 H(1)   Bbb    -0.0078    -4.188    -1.494    -1.397 -0.5839  0.3767  0.7192
              Bcc     0.0158     8.438     3.011     2.815  0.7499 -0.0890  0.6555
 
              Baa    -2.7754  -350.470  -125.056  -116.904  0.8448  0.0043  0.5351
    49 Co(59) Bbb     0.2290    28.914    10.317     9.645 -0.4761 -0.4504  0.7553
              Bcc     2.5464   321.556   114.739   107.260 -0.2442  0.8928  0.3784
 

 ---------------------------------------------------------------------------------

   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13217 LenP2D=   51953.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000266618   -0.000893791   -0.000015045
      3        6          -0.001217370   -0.000872780    0.002180183
      4        6          -0.001370976    0.000489792   -0.000764268
      5        7          -0.001130434    0.004929903   -0.009438116
      6        6           0.004594250   -0.000460232    0.002548241
      7        7           0.002967714    0.011946437   -0.019989361
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.001067876    0.000663859   -0.000689482
     10        6          -0.001617193    0.003019867    0.001461943
     11        6           0.001705465    0.000123749   -0.003185520
     12        7          -0.002263047   -0.007546275   -0.003224669
     13        6           0.003693378    0.002941866    0.000834261
     14        7          -0.000880532   -0.013161680   -0.010452347
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000171169    0.000163904    0.000793944
     17        6           0.000951557    0.000025666   -0.000047068
     18        6           0.000513127    0.000592610    0.003601683
     19        7          -0.007730169    0.001179989    0.000214811
     20        6           0.002339660   -0.003193917   -0.008085130
     21        7          -0.020966006    0.005839611    0.023498464
     22        1           0.000919996    0.000232242   -0.000480123
     23        1          -0.000785244    0.001690448   -0.000144182
     24        1          -0.000706321   -0.000062694   -0.000310186
     25        1          -0.000839547   -0.001060777    0.000281351
     26        1           0.000156706    0.000671238   -0.000663282
     27        1           0.001640212   -0.000528824    0.003395438
     28        1           0.000499746   -0.000603176    0.001585141
     29        1          -0.000095768    0.000270113   -0.000591998
     30        1          -0.000358247    0.000076479    0.000485014
     31        1           0.000597489   -0.000387527   -0.000666984
     32        1          -0.000471086    0.000221116    0.000043007
     33        1          -0.000386730    0.000451977    0.000150504
     34        1           0.000222749   -0.000634341   -0.000121700
     35        1          -0.001031475    0.001073723    0.005079581
     36        1           0.000586229    0.001228631    0.000951309
     37        1          -0.000031875   -0.000210748   -0.000097908
     38        1           0.000317945    0.000422584    0.000270671
     39        1           0.000208109   -0.000367238    0.000504228
     40        1          -0.000453948   -0.000043823   -0.000412749
     41        1          -0.000149372    0.000212257   -0.000389577
     42        1          -0.000223008   -0.000333391   -0.000281206
     43        1           0.000529422    0.000149272   -0.000179927
     44        1           0.001071607   -0.000168389   -0.001108877
     45        1           0.001009302   -0.000187460   -0.000282635
     46        8          -0.089758067    0.028135020    0.019260741
     47        1          -0.003512549   -0.004191371   -0.005742471
     48        1           0.060749534   -0.021543549   -0.026317563
     49       27           0.050147077   -0.008470615    0.024420824
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.089758067 RMS     0.011568210

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.068240692 RMS     0.005667055
 Search for a local minimum.
 Step number   1 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00719   0.00757
     Eigenvalues ---    0.00816   0.00931   0.01077   0.01204   0.01373
     Eigenvalues ---    0.01438   0.01444   0.01587   0.01684   0.01699
     Eigenvalues ---    0.01839   0.01863   0.01868   0.01906   0.01930
     Eigenvalues ---    0.01938   0.02010   0.02125   0.02135   0.02159
     Eigenvalues ---    0.02276   0.02283   0.02287   0.03221   0.03436
     Eigenvalues ---    0.03904   0.04031   0.04112   0.04739   0.04875
     Eigenvalues ---    0.05315   0.05346   0.05371   0.05382   0.05402
     Eigenvalues ---    0.05491   0.05514   0.05530   0.05550   0.06755
     Eigenvalues ---    0.09280   0.09319   0.09334   0.10579   0.11174
     Eigenvalues ---    0.11559   0.11685   0.12790   0.12816   0.12831
     Eigenvalues ---    0.14412   0.15951   0.15990   0.15993   0.15995
     Eigenvalues ---    0.15995   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.17555   0.19879   0.20712   0.22158
     Eigenvalues ---    0.22711   0.22735   0.22783   0.22941   0.23311
     Eigenvalues ---    0.23555   0.23700   0.23874   0.24731   0.24863
     Eigenvalues ---    0.24963   0.27343   0.27426   0.28007   0.31819
     Eigenvalues ---    0.31975   0.32103   0.33709   0.33716   0.33759
     Eigenvalues ---    0.33782   0.33843   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34088   0.34097   0.34108   0.34205   0.34237
     Eigenvalues ---    0.34254   0.34390   0.35697   0.35994   0.35996
     Eigenvalues ---    0.36195   0.36316   0.36339   0.36358   0.39349
     Eigenvalues ---    0.39818   0.40177   0.42775   0.42803   0.43016
     Eigenvalues ---    0.45256   0.45414   0.45424   0.45571   0.45583
     Eigenvalues ---    0.45612   0.49452   0.49584   0.49722   0.53006
     Eigenvalues ---    0.54231   0.54400   0.549701000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-3.54537126D-02 EMin= 2.30000000D-03
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.796
 Iteration  1 RMS(Cart)=  0.07325213 RMS(Int)=  0.00078628
 Iteration  2 RMS(Cart)=  0.00206514 RMS(Int)=  0.00009137
 Iteration  3 RMS(Cart)=  0.00000176 RMS(Int)=  0.00009137
 Iteration  4 RMS(Cart)=  0.00000034 RMS(Int)=  0.00009137
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523  -0.00011   0.00000   0.00000   0.00000  -6.39523
    Y1       -5.00424   0.00090   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251  -0.00157   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641  -0.00066   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95290   0.00141   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348  -0.00098   0.00000   0.00000   0.00000   5.10348
   X15        9.87685  -0.00094   0.00000   0.00000   0.00000   9.87685
   Y15        0.52825  -0.00049   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240   0.00042   0.00000   0.00000   0.00000   4.60240
    R1        2.93520   0.00116   0.00000   0.00235   0.00237   2.93757
    R2        2.07183  -0.00103   0.00000  -0.00217  -0.00224   2.06958
    R3        2.06677   0.00179   0.00000   0.00375   0.00377   2.07055
    R4        2.07596  -0.00068   0.00000  -0.00145  -0.00141   2.07455
    R5        2.83628   0.00139   0.00000   0.00404   0.00412   2.84040
    R6        2.06903   0.00042   0.00000   0.00089   0.00089   2.06992
    R7        2.07738  -0.00080   0.00000  -0.00171  -0.00171   2.07567
    R8        2.61666  -0.00071   0.00000  -0.00046  -0.00047   2.61619
    R9        2.65399  -0.00100   0.00000  -0.00196  -0.00191   2.65208
   R10        2.65914   0.00132   0.00000   0.00316   0.00317   2.66231
   R11        2.04559  -0.00370   0.00000  -0.00751  -0.00751   2.03807
   R12        2.58824  -0.00293   0.00000  -0.00444  -0.00438   2.58387
   R13        1.91304   0.00175   0.00000   0.00283   0.00283   1.91588
   R14        2.53984  -0.00162   0.00000  -0.00200  -0.00200   2.53785
   R15        2.03555  -0.00022   0.00000  -0.00043  -0.00043   2.03512
   R16        3.94638  -0.02554   0.00000  -0.13282  -0.13277   3.81362
   R17        2.93407   0.00095   0.00000   0.00226   0.00225   2.93633
   R18        2.07168   0.00013   0.00000   0.00027   0.00029   2.07196
   R19        2.07148  -0.00090   0.00000  -0.00191  -0.00189   2.06959
   R20        2.07489  -0.00033   0.00000  -0.00070  -0.00073   2.07416
   R21        2.83680   0.00002   0.00000   0.00269   0.00267   2.83947
   R22        2.06986   0.00017   0.00000   0.00036   0.00036   2.07022
   R23        2.07699  -0.00054   0.00000  -0.00114  -0.00114   2.07585
   R24        2.61656  -0.00096   0.00000  -0.00063  -0.00059   2.61597
   R25        2.65338  -0.00071   0.00000  -0.00130  -0.00132   2.65206
   R26        2.65675   0.00211   0.00000   0.00501   0.00502   2.66177
   R27        2.04088  -0.00124   0.00000  -0.00249  -0.00249   2.03839
   R28        2.58794  -0.00203   0.00000  -0.00248  -0.00252   2.58542
   R29        1.91318   0.00163   0.00000   0.00264   0.00264   1.91582
   R30        2.53812   0.00089   0.00000   0.00157   0.00156   2.53968
   R31        2.03590  -0.00002   0.00000  -0.00003  -0.00003   2.03587
   R32        3.94348  -0.01550   0.00000  -0.07607  -0.07607   3.86741
   R33        2.92092  -0.00030   0.00000  -0.00192  -0.00193   2.91899
   R34        2.07291   0.00022   0.00000   0.00046   0.00044   2.07336
   R35        2.07294   0.00030   0.00000   0.00063   0.00068   2.07362
   R36        2.06931  -0.00061   0.00000  -0.00130  -0.00132   2.06799
   R37        2.84304   0.00068   0.00000   0.00288   0.00291   2.84595
   R38        2.07812  -0.00028   0.00000  -0.00060  -0.00060   2.07751
   R39        2.07824  -0.00029   0.00000  -0.00063  -0.00063   2.07761
   R40        2.61368   0.00134   0.00000   0.00490   0.00495   2.61864
   R41        2.65250   0.00110   0.00000   0.00032   0.00032   2.65281
   R42        2.65707   0.00324   0.00000   0.00816   0.00820   2.66526
   R43        2.03525  -0.00038   0.00000  -0.00075  -0.00075   2.03449
   R44        2.59435  -0.00535   0.00000  -0.00995  -0.00997   2.58438
   R45        1.91486   0.00145   0.00000   0.00235   0.00235   1.91722
   R46        2.53274   0.00367   0.00000   0.00479   0.00477   2.53752
   R47        2.03778   0.00019   0.00000   0.00039   0.00039   2.03816
   R48        3.95513  -0.02109   0.00000  -0.10782  -0.10778   3.84735
   R49        1.83648   0.00690   0.00000   0.00970   0.00970   1.84618
   R50        2.04090  -0.06824   0.00000  -0.13736  -0.13736   1.90355
   R51        3.61811   0.03032   0.00000   0.11438   0.11438   3.73249
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    A2        1.93508   0.00079   0.00000   0.00362   0.00360   1.93868
    A3        1.94909   0.00042   0.00000   0.00191   0.00188   1.95096
    A4        1.88812  -0.00015   0.00000  -0.00101  -0.00097   1.88715
    A5        1.87765  -0.00006   0.00000  -0.00102  -0.00099   1.87665
    A6        1.88953  -0.00034   0.00000  -0.00025  -0.00030   1.88923
    A7        1.95477   0.00041   0.00000   0.00569   0.00586   1.96063
    A8        1.91177  -0.00057   0.00000  -0.00165  -0.00175   1.91003
    A9        1.91538   0.00042   0.00000  -0.00055  -0.00060   1.91478
   A10        1.88245   0.00081   0.00000   0.00512   0.00507   1.88751
   A11        1.93275  -0.00079   0.00000  -0.00560  -0.00564   1.92711
   A12        1.86415  -0.00031   0.00000  -0.00333  -0.00331   1.86084
   A13        2.28910   0.00196   0.00000   0.00638   0.00633   2.29543
   A14        2.15527   0.00071   0.00000   0.00229   0.00237   2.15763
   A15        1.83530  -0.00267   0.00000  -0.00825  -0.00829   1.82701
   A16        1.90900  -0.00022   0.00000   0.00102   0.00106   1.91006
   A17        2.23143  -0.00062   0.00000  -0.00359  -0.00361   2.22781
   A18        2.14256   0.00086   0.00000   0.00250   0.00248   2.14504
   A19        1.90030   0.00437   0.00000   0.01261   0.01263   1.91293
   A20        2.18869  -0.00196   0.00000  -0.00539  -0.00541   2.18329
   A21        2.19412  -0.00241   0.00000  -0.00726  -0.00728   2.18684
   A22        1.91479  -0.00286   0.00000  -0.00904  -0.00905   1.90574
   A23        2.16234   0.00206   0.00000   0.00706   0.00706   2.16941
   A24        2.20581   0.00080   0.00000   0.00194   0.00194   2.20775
   A25        1.86521   0.00139   0.00000   0.00378   0.00374   1.86896
   A26        2.08466   0.00430   0.00000   0.01304   0.01295   2.09761
   A27        2.31875  -0.00583   0.00000  -0.01719  -0.01705   2.30170
   A28        1.93328   0.00082   0.00000   0.00391   0.00390   1.93718
   A29        1.92502  -0.00082   0.00000  -0.00417  -0.00418   1.92084
   A30        1.94900   0.00028   0.00000   0.00141   0.00143   1.95043
   A31        1.88833  -0.00014   0.00000  -0.00107  -0.00109   1.88724
   A32        1.88658  -0.00018   0.00000   0.00082   0.00082   1.88740
   A33        1.87959   0.00001   0.00000  -0.00101  -0.00100   1.87858
   A34        1.95609  -0.00137   0.00000   0.00437   0.00432   1.96042
   A35        1.91112  -0.00015   0.00000  -0.00236  -0.00234   1.90878
   A36        1.91584   0.00093   0.00000   0.00037   0.00037   1.91621
   A37        1.89025   0.00095   0.00000   0.00216   0.00217   1.89242
   A38        1.92865  -0.00005   0.00000  -0.00391  -0.00390   1.92475
   A39        1.85912  -0.00025   0.00000  -0.00088  -0.00089   1.85824
   A40        2.29997   0.00007   0.00000   0.00130   0.00133   2.30131
   A41        2.14717   0.00166   0.00000   0.00590   0.00583   2.15300
   A42        1.83334  -0.00178   0.00000  -0.00743  -0.00740   1.82594
   A43        1.91064   0.00051   0.00000   0.00395   0.00388   1.91452
   A44        2.24997  -0.00350   0.00000  -0.01497  -0.01505   2.23492
   A45        2.12072   0.00315   0.00000   0.01224   0.01219   2.13291
   A46        1.90109   0.00334   0.00000   0.00997   0.00997   1.91106
   A47        2.18855  -0.00176   0.00000  -0.00532  -0.00532   2.18323
   A48        2.19327  -0.00157   0.00000  -0.00461  -0.00461   2.18865
   A49        1.91460  -0.00190   0.00000  -0.00528  -0.00526   1.90934
   A50        2.16615   0.00120   0.00000   0.00361   0.00360   2.16975
   A51        2.20212   0.00071   0.00000   0.00167   0.00166   2.20378
   A52        1.86494  -0.00018   0.00000  -0.00110  -0.00109   1.86385
   A53        2.12916   0.00232   0.00000   0.00613   0.00622   2.13538
   A54        2.28637  -0.00224   0.00000  -0.00565  -0.00578   2.28059
   A55        1.94392   0.00028   0.00000   0.00156   0.00157   1.94549
   A56        1.94267   0.00033   0.00000   0.00179   0.00176   1.94444
   A57        1.92037  -0.00027   0.00000  -0.00193  -0.00191   1.91845
   A58        1.89654   0.00008   0.00000   0.00188   0.00185   1.89839
   A59        1.87881  -0.00022   0.00000  -0.00172  -0.00169   1.87712
   A60        1.87922  -0.00024   0.00000  -0.00178  -0.00179   1.87744
   A61        1.95429   0.00295   0.00000   0.01541   0.01548   1.96978
   A62        1.90911  -0.00029   0.00000  -0.00122  -0.00122   1.90789
   A63        1.90936  -0.00083   0.00000  -0.00290  -0.00294   1.90642
   A64        1.91471  -0.00112   0.00000  -0.00491  -0.00496   1.90975
   A65        1.91618  -0.00114   0.00000  -0.00577  -0.00580   1.91038
   A66        1.85766   0.00030   0.00000  -0.00149  -0.00151   1.85615
   A67        2.28160   0.00275   0.00000   0.01421   0.01428   2.29588
   A68        2.17618  -0.00298   0.00000  -0.01462  -0.01470   2.16148
   A69        1.82541   0.00023   0.00000   0.00042   0.00042   1.82583
   A70        1.92095  -0.00344   0.00000  -0.00964  -0.00966   1.91129
   A71        2.23693   0.00136   0.00000   0.00331   0.00331   2.24024
   A72        2.12528   0.00208   0.00000   0.00628   0.00627   2.13155
   A73        1.90372   0.00355   0.00000   0.00919   0.00920   1.91292
   A74        2.19236  -0.00129   0.00000  -0.00264  -0.00265   2.18971
   A75        2.18710  -0.00225   0.00000  -0.00654  -0.00656   2.18055
   A76        1.91568  -0.00267   0.00000  -0.00760  -0.00760   1.90808
   A77        2.16702   0.00027   0.00000  -0.00054  -0.00055   2.16647
   A78        2.20049   0.00240   0.00000   0.00815   0.00814   2.20863
   A79        1.85901   0.00233   0.00000   0.00765   0.00763   1.86665
   A80        2.05464   0.01062   0.00000   0.03904   0.03916   2.09380
   A81        2.36697  -0.01293   0.00000  -0.04633  -0.04644   2.32053
   A82        1.97319  -0.01106   0.00000  -0.04269  -0.04301   1.93018
   A83        2.25524  -0.00410   0.00000  -0.01448  -0.01479   2.24045
   A84        2.00578   0.01655   0.00000   0.06965   0.06935   2.07513
   A85        1.87549   0.00440   0.00000   0.01635   0.01590   1.89139
   A86        1.78300  -0.00598   0.00000  -0.02354  -0.02322   1.75977
   A87        1.86664  -0.00504   0.00000  -0.02412  -0.02420   1.84243
   A88        1.76333  -0.00462   0.00000  -0.01094  -0.01070   1.75263
   A89        1.85686  -0.00624   0.00000  -0.03586  -0.03575   1.82111
   A90        2.28854   0.01703   0.00000   0.07566   0.07575   2.36430
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    D2        1.02287  -0.00040   0.00000  -0.00417  -0.00418   1.01869
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    D4        1.02143   0.00062   0.00000   0.00594   0.00589   1.02732
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    D6       -3.10767   0.00019   0.00000   0.00231   0.00229  -3.10538
    D7       -1.08738   0.00023   0.00000   0.00246   0.00249  -1.08489
    D8        3.10801  -0.00066   0.00000  -0.00649  -0.00647   3.10154
    D9        1.06670  -0.00020   0.00000  -0.00117  -0.00111   1.06559
   D10       -1.80692   0.00028   0.00000  -0.00377  -0.00379  -1.81072
   D11        1.23059   0.00018   0.00000   0.00197   0.00200   1.23259
   D12        0.29798   0.00036   0.00000   0.00105   0.00105   0.29904
   D13       -2.94769   0.00025   0.00000   0.00678   0.00684  -2.94084
   D14        2.33199   0.00003   0.00000  -0.00304  -0.00308   2.32891
   D15       -0.91368  -0.00007   0.00000   0.00270   0.00271  -0.91096
   D16        3.03554  -0.00004   0.00000   0.01136   0.01141   3.04695
   D17       -0.12740   0.00062   0.00000   0.00786   0.00786  -0.11954
   D18       -0.01617  -0.00006   0.00000   0.00607   0.00609  -0.01007
   D19        3.10408   0.00060   0.00000   0.00257   0.00254   3.10662
   D20       -3.05221  -0.00008   0.00000  -0.00947  -0.00952  -3.06173
   D21        0.10184  -0.00012   0.00000  -0.00569  -0.00569   0.09615
   D22        0.00825   0.00004   0.00000  -0.00437  -0.00441   0.00384
   D23       -3.12088   0.00000   0.00000  -0.00059  -0.00059  -3.12147
   D24        0.01836   0.00011   0.00000  -0.00546  -0.00551   0.01285
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   D26       -3.10319  -0.00049   0.00000  -0.00208  -0.00208  -3.10527
   D27        0.19807   0.00096   0.00000   0.00187   0.00184   0.19992
   D28        0.00304   0.00001   0.00000   0.00104   0.00107   0.00411
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   D30        3.13212   0.00006   0.00000  -0.00274  -0.00275   3.12937
   D31        0.01284  -0.00002   0.00000  -0.00075  -0.00075   0.01209
   D32       -0.01294  -0.00006   0.00000   0.00271   0.00271  -0.01023
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   D34        3.10564   0.00004   0.00000   0.00073   0.00073   3.10638
   D35       -0.22596  -0.00019   0.00000   0.00049   0.00052  -0.22544
   D36        1.63405  -0.00198   0.00000  -0.02440  -0.02436   1.60969
   D37       -2.80189  -0.00798   0.00000  -0.04038  -0.04038  -2.84227
   D38       -0.35382   0.00553   0.00000   0.02066   0.02077  -0.33305
   D39       -1.29847  -0.00131   0.00000  -0.02281  -0.02280  -1.32127
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   D41        2.99684   0.00621   0.00000   0.02225   0.02234   3.01918
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   D48        1.07489   0.00010   0.00000   0.00056   0.00056   1.07544
   D49       -3.11030   0.00031   0.00000   0.00450   0.00450  -3.10580
   D50       -1.07519   0.00045   0.00000   0.00228   0.00229  -1.07290
   D51        1.76300  -0.00094   0.00000  -0.00464  -0.00460   1.75841
   D52       -1.28731  -0.00002   0.00000  -0.00028  -0.00025  -1.28756
   D53       -0.34711  -0.00053   0.00000  -0.00589  -0.00587  -0.35297
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   D55       -2.37735  -0.00075   0.00000  -0.00391  -0.00390  -2.38125
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   D58        0.15897  -0.00172   0.00000  -0.02439  -0.02423   0.13474
   D59        0.01410   0.00055   0.00000  -0.00557  -0.00556   0.00854
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   D63       -0.00524  -0.00042   0.00000   0.00311   0.00313  -0.00211
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   D78       -3.04215   0.00962   0.00000   0.05758   0.05759  -2.98455
   D79        0.81338  -0.00410   0.00000  -0.00463  -0.00469   0.80869
   D80        1.87043   0.00100   0.00000   0.02237   0.02248   1.89292
   D81        0.00933   0.00799   0.00000   0.04739   0.04738   0.05671
   D82       -2.41833  -0.00572   0.00000  -0.01481  -0.01491  -2.43324
   D83       -1.05774  -0.00013   0.00000  -0.00150  -0.00146  -1.05920
   D84        3.09912  -0.00047   0.00000  -0.00468  -0.00467   3.09445
   D85        1.07062  -0.00019   0.00000  -0.00056  -0.00052   1.07009
   D86        1.06172   0.00040   0.00000   0.00324   0.00326   1.06497
   D87       -1.06460   0.00007   0.00000   0.00007   0.00004  -1.06456
   D88       -3.09310   0.00034   0.00000   0.00419   0.00419  -3.08892
   D89       -3.13974   0.00014   0.00000   0.00091   0.00090  -3.13884
   D90        1.01713  -0.00020   0.00000  -0.00227  -0.00231   1.01481
   D91       -1.01138   0.00008   0.00000   0.00185   0.00183  -1.00954
   D92        0.03260  -0.00039   0.00000  -0.00162  -0.00164   0.03095
   D93       -3.10652  -0.00062   0.00000  -0.00446  -0.00453  -3.11105
   D94        2.15570   0.00044   0.00000   0.00374   0.00374   2.15944
   D95       -0.98341   0.00020   0.00000   0.00089   0.00085  -0.98257
   D96       -2.09186  -0.00052   0.00000  -0.00428  -0.00426  -2.09611
   D97        1.05221  -0.00075   0.00000  -0.00712  -0.00714   1.04507
   D98       -3.13790  -0.00090   0.00000  -0.00755  -0.00758   3.13770
   D99        0.01065  -0.00009   0.00000   0.00083   0.00086   0.01151
   D100       0.00159  -0.00070   0.00000  -0.00515  -0.00513  -0.00354
   D101      -3.13305   0.00011   0.00000   0.00323   0.00332  -3.12973
   D102       3.13849   0.00066   0.00000   0.00504   0.00508  -3.13962
   D103      -0.00168   0.00010   0.00000   0.00065   0.00067  -0.00101
   D104      -0.00117   0.00047   0.00000   0.00279   0.00282   0.00165
   D105      -3.14134  -0.00009   0.00000  -0.00160  -0.00159   3.14026
   D106      -0.00144   0.00067   0.00000   0.00565   0.00564   0.00420
   D107       3.07509   0.00040   0.00000   0.00795   0.00824   3.08333
   D108       3.13372  -0.00008   0.00000  -0.00210  -0.00219   3.13153
   D109      -0.07294  -0.00035   0.00000   0.00020   0.00042  -0.07252
   D110       0.00032  -0.00007   0.00000   0.00064   0.00061   0.00093
   D111      -3.14001  -0.00066   0.00000  -0.00490  -0.00487   3.13830
   D112       3.14049   0.00049   0.00000   0.00502   0.00500  -3.13770
   D113       0.00016  -0.00010   0.00000  -0.00052  -0.00048  -0.00032
   D114       0.00067  -0.00036   0.00000  -0.00377  -0.00376  -0.00309
   D115      -3.05854  -0.00156   0.00000  -0.01228  -0.01218  -3.07072
   D116       3.14097   0.00024   0.00000   0.00190   0.00188  -3.14034
   D117       0.08176  -0.00097   0.00000  -0.00662  -0.00654   0.07521
   D118      -1.00429  -0.00175   0.00000  -0.01156  -0.01164  -1.01594
   D119       0.92906  -0.00021   0.00000  -0.00433  -0.00444   0.92461
   D120       3.08444  -0.00154   0.00000  -0.01160  -0.01148   3.07296
   D121       2.04806  -0.00088   0.00000  -0.00396  -0.00408   2.04398
   D122      -2.30178   0.00066   0.00000   0.00326   0.00312  -2.29866
   D123      -0.14640  -0.00067   0.00000  -0.00400  -0.00391  -0.15031
   D124      -1.55201  -0.00021   0.00000  -0.00463  -0.00431  -1.55632
   D125       2.73072   0.00003   0.00000   0.00470   0.00415   2.73487
   D126       0.61124  -0.00007   0.00000  -0.00120  -0.00103   0.61021
   D127       1.23148   0.00315   0.00000   0.03374   0.03410   1.26559
   D128      -0.76897   0.00339   0.00000   0.04306   0.04256  -0.72641
   D129      -2.88846   0.00330   0.00000   0.03716   0.03738  -2.85108
         Item               Value     Threshold  Converged?
 Maximum Force            0.068241     0.000450     NO 
 RMS     Force            0.005758     0.000300     NO 
 Maximum Displacement     0.390677     0.001800     NO 
 RMS     Displacement     0.072574     0.001200     NO 
 Predicted change in Energy=-1.895636D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384208   -2.648130    3.075850
      2          6           0       -2.756658   -3.444559    1.897575
      3          6           0       -1.529596   -2.775087    1.344988
      4          6           0       -1.328080   -2.035823    0.191937
      5          7           0       -0.307493   -2.703847    2.031266
      6          6           0        0.578078   -1.948346    1.313941
      7          7           0       -0.017509   -1.518903    0.189476
      8          6           0       -2.046017    4.208496    2.700645
      9          6           0       -2.011280    4.326485    1.151683
     10          6           0       -0.975316    3.430301    0.534115
     11          6           0       -1.073527    2.199708   -0.092233
     12          7           0        0.402912    3.687961    0.594604
     13          6           0        1.087235    2.647465    0.028135
     14          7           0        0.214665    1.716718   -0.394370
     15          6           0        5.226603    0.279537    2.435484
     16          6           0        5.698315   -0.111878    1.017648
     17          6           0        4.563033   -0.230071    0.035180
     18          6           0        3.200494   -0.020379    0.175689
     19          7           0        4.726675   -0.607785   -1.306920
     20          6           0        3.510449   -0.618092   -1.932228
     21          7           0        2.557295   -0.261800   -1.056068
     22          1           0       -4.287940   -3.155215    3.430170
     23          1           0       -3.661950   -1.635376    2.763250
     24          1           0       -2.694871   -2.568361    3.926512
     25          1           0       -3.489153   -3.535886    1.088308
     26          1           0       -2.521152   -4.466259    2.224902
     27          1           0       -2.023649   -1.872840   -0.616015
     28          1           0       -0.108695   -3.156849    2.916218
     29          1           0        1.596020   -1.760878    1.611341
     30          1           0       -2.263532    3.179772    3.011426
     31          1           0       -2.825526    4.860091    3.109555
     32          1           0       -1.091655    4.507536    3.152851
     33          1           0       -2.991361    4.054683    0.744598
     34          1           0       -1.832579    5.370955    0.862148
     35          1           0       -1.967948    1.664631   -0.370143
     36          1           0        0.822678    4.526536    0.979820
     37          1           0        2.158825    2.610690   -0.076736
     38          1           0        4.720796    1.253163    2.435886
     39          1           0        4.545153   -0.472536    2.852744
     40          1           0        6.087191    0.354467    3.107301
     41          1           0        6.241065   -1.066726    1.065681
     42          1           0        6.418853    0.635848    0.656449
     43          1           0        2.659504    0.291753    1.052609
     44          1           0        5.609998   -0.836358   -1.750542
     45          1           0        3.365883   -0.872433   -2.970341
     46          8           0       -0.800967   -0.290746   -2.637298
     47          1           0       -0.776262   -0.866191   -3.426410
     48          1           0       -1.734023    0.054601   -2.479748
     49         27           0        0.528753   -0.145015   -1.184086
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554493   0.000000
     3  C    2.539998   1.503072   0.000000
     4  C    3.594376   2.633358   1.384430   0.000000
     5  N    3.249683   2.562214   1.403421   2.207031   0.000000
     6  C    4.392463   3.701317   2.264234   2.213590   1.367323
     7  N    4.576131   3.758816   2.280267   1.408832   2.209157
     8  C    6.996060   7.727818   7.132666   6.767612   7.158981
     9  C    7.364279   7.842261   7.120513   6.470459   7.287120
    10  C    7.015020   7.231590   6.282641   5.488173   6.349426
    11  C    6.235185   6.216913   5.198287   4.252678   5.398231
    12  N    7.787485   7.909074   6.787390   5.993345   6.589680
    13  C    7.571374   7.441981   6.163277   5.271980   5.881695
    14  N    6.636732   6.381265   5.122902   4.099437   5.069295
    15  C    9.117421   8.825570   7.494406   7.304673   6.300014
    16  C    9.651995   9.130586   7.709898   7.331684   6.619324
    17  C    8.845977   8.208490   6.731480   6.163645   5.816007
    18  C    7.659916   7.083612   5.597269   4.956839   4.790630
    19  N    9.442357   8.620693   7.132372   6.398900   6.393732
    20  C    8.760034   7.869749   6.387083   5.471143   5.885265
    21  N    7.620287   6.862365   5.365106   4.449810   4.868494
    22  H    1.095175   2.185724   3.478641   4.527688   4.243186
    23  H    1.095687   2.200474   2.803095   3.495562   3.595805
    24  H    1.097804   2.210910   2.839871   4.012326   3.051211
    25  H    2.179323   1.095355   2.117679   2.779192   3.421173
    26  H    2.185079   1.098398   2.148835   3.385762   2.836173
    27  H    4.010245   3.053807   2.214424   1.078502   3.262493
    28  H    3.318624   2.851687   2.152548   3.188307   1.013840
    29  H    5.266372   4.675737   3.296822   3.262002   2.165384
    30  H    5.935024   6.735399   6.227040   6.002252   6.277242
    31  H    7.529053   8.392904   7.942863   7.635998   8.044647
    32  H    7.514339   8.220934   7.516433   7.185990   7.340089
    33  H    7.107515   7.590986   7.010205   6.337681   7.384875
    34  H    8.462491   8.924086   8.165962   7.454131   8.300310
    35  H    5.699172   5.645212   4.779636   3.797200   5.254281
    36  H    8.577125   8.785913   7.679859   6.950617   7.393325
    37  H    8.265543   8.045242   6.680744   5.815563   6.226612
    38  H    9.017801   8.847072   7.515601   7.241660   6.411344
    39  H    8.225434   7.941140   6.669156   6.634653   5.403863
    40  H    9.935994   9.701015   8.421122   8.318597   7.169596
    41  H    9.959292   9.343723   7.961135   7.680789   6.818807
    42  H   10.617817  10.118307   8.676774   8.207836   7.634620
    43  H    7.018752   6.633913   5.199957   4.696721   4.328332
    44  H   10.366886   9.492756   8.019650   7.304031   7.266793
    45  H    9.234352   8.233951   6.797637   5.778128   6.470227
    46  O    6.698541   5.859722   4.749890   3.365667   5.278453
    47  H    7.228837   6.238170   5.194000   3.842523   5.777799
    48  H    6.394728   5.696566   4.762094   3.416514   5.476612
    49  Co   6.302690   5.583686   4.189307   2.986038   4.193497
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.342970   0.000000
     8  C    6.834875   6.574490   0.000000
     9  C    6.790037   6.250562   1.553838   0.000000
    10  C    5.652521   5.052800   2.538866   1.502583   0.000000
    11  C    4.680969   3.875900   3.575071   2.636264   1.384311
    12  N    5.684724   5.239496   3.271639   2.558588   1.403410
    13  C    4.799377   4.313365   4.404134   3.698954   2.263397
    14  N    4.059937   3.296061   4.571516   3.762445   2.283529
    15  C    5.275424   5.981609   8.270310   8.391238   7.211540
    16  C    5.447681   5.944428   9.026228   8.896903   7.570877
    17  C    4.524109   4.760909   8.395542   8.076532   6.657369
    18  C    3.448150   3.549832   7.196156   6.856411   5.428908
    19  N    5.086932   5.057333   9.226402   8.705847   7.225527
    20  C    4.572307   4.214211   8.696768   8.028003   6.526440
    21  N    3.518335   3.124308   7.435517   6.840935   5.351600
    22  H    5.441791   5.605016   7.731925   8.145583   7.920204
    23  H    4.491801   4.463164   6.063497   6.392624   6.152083
    24  H    4.233455   4.715408   6.917337   7.463636   7.102758
    25  H    4.371906   4.114418   8.041003   8.000312   7.426592
    26  H    4.095725   4.370137   8.700773   8.872660   8.222166
    27  H    3.240280   2.190590   6.927003   6.446435   5.526762
    28  H    2.121185   3.182186   7.618924   7.920461   7.058044
    29  H    1.076938   2.164192   7.077036   7.090831   5.892412
    30  H    6.103589   5.923308   1.096435   2.199370   2.803451
    31  H    7.820713   7.556678   1.095179   2.186549   3.478573
    32  H    6.917225   6.800981   1.097598   2.209788   2.834034
    33  H    7.007239   6.341673   2.177946   1.095514   2.120988
    34  H    7.719297   7.156613   2.185621   1.098491   2.146776
    35  H    4.729903   3.775218   3.988368   3.066479   2.218240
    36  H    6.488109   6.154502   3.360327   2.846204   2.152479
    37  H    5.021708   4.675557   5.286542   4.673621   3.296625
    38  H    5.354487   5.931462   7.388766   7.511015   6.387672
    39  H    4.503733   5.385700   8.085711   8.301267   7.147290
    40  H    6.234533   7.020724   9.009327   9.229658   8.121640
    41  H    5.736576   6.335767   9.958755   9.858769   8.519505
    42  H    6.420671   6.803512   9.412576   9.215921   7.905547
    43  H    3.068985   3.345126   6.340255   6.172933   4.830242
    44  H    5.995648   5.991525  10.192065   9.652033   8.172539
    45  H    5.223458   4.674367   9.341551   8.540123   7.045618
    46  O    4.501299   3.180067   7.091330   6.094264   4.892284
    47  H    5.047398   3.751849   8.056397   7.031933   5.846813
    48  H    4.873365   3.542188   6.647455   5.613657   4.588503
    49  Co   3.081327   2.018078   6.377588   5.648176   4.242325
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206018   0.000000
    13  C    2.209948   1.368144   0.000000
    14  N    1.408547   2.213438   1.343942   0.000000
    15  C    7.054647   6.186614   5.341982   5.932376   0.000000
    16  C    7.241071   6.531389   5.463988   5.950460   1.544661
    17  C    6.139289   5.741998   4.512365   4.783597   2.541945
    18  C    4.823673   4.664090   3.406615   3.501092   3.049875
    19  N    6.557425   6.384681   5.062069   5.156965   3.878512
    20  C    5.686688   5.880796   4.514294   4.321867   4.777847
    21  N    4.491199   4.792358   3.435170   3.136924   4.428226
    22  H    7.170423   8.767759   8.610311   7.657434  10.164322
    23  H    5.437056   7.040174   6.955454   6.019571   9.098389
    24  H    6.443100   7.735595   7.530373   6.745170   8.548885
    25  H    6.334506   8.220455   7.765380   6.595942   9.609200
    26  H    7.204154   8.814722   8.273531   7.250826   9.088158
    27  H    4.214584   6.186785   5.525006   4.236047   8.155398
    28  H    6.218873   7.245900   6.592521   5.900526   6.364373
    29  H    5.070984   5.669842   4.711570   4.245549   4.245425
    30  H    3.465450   3.634448   4.517856   4.458861   8.052651
    31  H    4.516479   4.256956   5.449822   5.603664   9.288306
    32  H    3.982081   3.074095   4.239254   4.698714   7.636162
    33  H    2.796302   3.417319   4.373617   4.128187   9.200312
    34  H    3.397619   2.810955   4.079006   4.373042   8.844771
    35  H    1.078670   3.262756   3.233996   2.183368   7.845481
    36  H    3.187322   1.013806   2.122876   3.186402   6.288920
    37  H    3.258412   2.166666   1.077337   2.163293   4.599651
    38  H    6.392302   5.287976   4.576474   5.341391   1.097173
    39  H    6.883556   6.290239   5.447019   5.838639   1.097312
    40  H    8.057159   7.052436   6.303860   6.971656   1.094333
    41  H    8.094048   7.544071   6.436900   6.796823   2.172076
    42  H    7.690380   6.746168   5.733022   6.384705   2.171033
    43  H    4.345858   4.103195   3.011803   3.178288   2.915902
    44  H    7.525769   7.285803   5.979641   6.121031   4.349141
    45  H    6.117999   6.502709   5.154879   4.823847   5.832002
    46  O    3.571275   5.265418   4.393510   3.176813   7.898730
    47  H    4.539255   6.188643   5.268044   4.104464   8.468109
    48  H    3.276883   5.217225   4.579511   3.302850   8.524107
    49  Co   3.042559   4.227443   3.095049   2.046546   5.945698
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506014   0.000000
    18  C    2.637495   1.385722   0.000000
    19  N    2.567805   1.403809   2.207353   0.000000
    20  C    3.707394   2.264771   2.212837   1.367596   0.000000
    21  N    3.766800   2.283597   1.410396   2.211073   1.342797
    22  H   10.714824   9.920793   8.746169  10.497271   9.798325
    23  H    9.642755   8.778814   7.509781   9.380365   8.632826
    24  H    9.216364   8.560796   7.437487   9.290426   8.754106
    25  H    9.805019   8.767849   7.612032   9.044928   8.162818
    26  H    9.379645   8.539662   7.530096   8.938265   8.274680
    27  H    8.086938   6.819612   5.599113   6.902505   5.825208
    28  H    6.826257   6.220244   5.319649   6.907490   6.561320
    29  H    4.460997   3.691993   2.768532   4.432479   4.186631
    30  H    8.843140   8.190669   6.938151   9.047469   8.497197
    31  H   10.087240   9.484320   8.290926  10.316911   9.776228
    32  H    8.485386   8.008763   6.912890   8.939185   8.562094
    33  H    9.640811   8.713854   7.434302   9.247454   8.442378
    34  H    9.316652   8.541617   7.407397   9.136411   8.498540
    35  H    7.990840   6.812333   5.463513   7.131577   6.137081
    36  H    6.729647   6.124370   5.193753   6.843364   6.493946
    37  H    4.597613   3.723260   2.841006   4.297184   3.961663
    38  H    2.197790   2.826351   3.006945   4.179924   4.903769
    39  H    2.197142   2.828033   3.029715   4.165818   4.897729
    40  H    2.176086   3.478889   4.131328   4.718292   5.743023
    41  H    1.099373   2.139560   3.336466   2.851884   4.079828
    42  H    1.099424   2.140061   3.319579   2.874876   4.090529
    43  H    3.065699   2.220559   1.076607   3.263394   3.234374
    44  H    2.862786   2.156971   3.190909   1.014547   2.118668
    45  H    4.682172   3.298326   3.263565   2.165355   1.078549
    46  O    7.458638   5.993189   4.898743   5.694316   4.380935
    47  H    7.889156   6.394945   5.431860   5.902654   4.546430
    48  H    8.215786   6.786664   5.604143   6.599613   5.315711
    49  Co   5.618995   4.215360   3.000454   4.225138   3.110311
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.680750   0.000000
    23  H    7.426500   1.773854   0.000000
    24  H    7.598130   1.768791   1.777324   0.000000
    25  H    7.202605   2.503455   2.539140   3.101998   0.000000
    26  H    7.364296   2.508594   3.099215   2.554931   1.759109
    27  H    4.875873   4.810729   3.762958   4.644227   2.796094
    28  H    5.591768   4.210729   3.868320   2.838190   3.861661
    29  H    3.207235   6.314531   5.384133   4.942043   5.411396
    30  H    7.185353   6.663756   5.020241   5.836477   7.092292
    31  H    8.518271   8.153930   6.558248   7.474382   8.661309
    32  H    7.333239   8.307280   6.670350   7.296381   8.643320
    33  H    7.256859   7.802310   6.074653   7.353719   7.614635
    34  H    7.394490   9.236835   7.486619   8.553749   9.062407
    35  H    4.965828   6.561681   4.855701   6.075185   5.611285
    36  H    5.484697   9.546305   7.826983   8.449480   9.143649
    37  H    3.060894   9.332997   7.744418   8.149044   8.428368
    38  H    4.378310  10.078677   8.872500   8.474558   9.599699
    39  H    4.390308   9.249525   8.289556   7.613370   8.777666
    40  H    5.493049  10.957438   9.956083   9.291859  10.531739
    41  H    4.326649  10.991475  10.063538   9.502116  10.038645
    42  H    4.318579  11.691925  10.546073  10.199031  10.759111
    43  H    2.182518   8.111804   6.826485   6.716316   7.242795
    44  H    3.182988  11.409910  10.343199  10.207822   9.906618
    45  H    2.165901  10.235167   9.102010   9.336781   8.399889
    46  O    3.712014   7.561636   6.257729   7.201250   5.624715
    47  H    4.134780   8.036430   6.872462   7.787420   5.905060
    48  H    4.532370   7.193925   5.836262   6.988800   5.357528
    49  Co   2.035930   7.318004   5.946816   6.510189   5.727595
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.878678   0.000000
    28  H    2.830622   4.218104   0.000000
    29  H    4.964539   4.251547   2.560760   0.000000
    30  H    7.690694   6.224529   6.693666   6.423893   0.000000
    31  H    9.373156   7.736616   8.466988   8.101354   1.774524
    32  H    9.134196   7.468745   7.730783   6.992343   1.776585
    33  H    8.661342   6.158186   8.064235   7.457616   2.536477
    34  H    9.954999   7.395542   8.939487   7.948561   3.099420
    35  H    6.680426   3.546442   6.124023   5.325622   3.717261
    36  H    9.674802   7.183333   7.978189   6.366196   3.932669
    37  H    8.791071   6.155156   6.882145   4.719847   5.423821
    38  H    9.230499   8.035766   6.557660   4.419111   7.268006
    39  H    8.141048   7.559252   5.372882   3.449390   7.728048
    40  H    9.905634   9.198353   7.124244   5.184901   8.816241
    41  H    9.469797   8.472509   6.936320   4.728217   9.702929
    42  H   10.412264   8.898793   7.880355   5.469537   9.348865
    43  H    7.131069   5.422332   4.798835   2.378334   6.034394
    44  H    9.751715   7.786784   7.737362   5.316861  10.039827
    45  H    8.635005   5.965795   7.207136   4.991348   9.159270
    46  O    6.635882   2.843160   6.287712   5.094876   6.789085
    47  H    6.924049   3.235373   6.776554   5.639780   7.747744
    48  H    6.572023   2.696741   6.486259   5.578724   6.340353
    49  Co   6.292556   3.134140   5.127375   3.400659   6.037664
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769880   0.000000
    33  H    2.503838   3.100587   0.000000
    34  H    2.509535   2.557690   1.757602   0.000000
    35  H    4.801531   4.611017   2.828846   3.908159   0.000000
    36  H    4.237502   2.896048   3.850307   2.788778   4.219063
    37  H    6.328981   4.959221   5.411480   4.942861   4.243980
    38  H    8.391111   6.699968   8.377728   7.898076   7.265150
    39  H    9.101086   7.527602   9.040964   8.876054   7.574626
    40  H    9.986849   8.293726  10.084347   9.639949   8.870986
    41  H   11.023051   9.444441  10.562651  10.328064   8.769822
    42  H   10.455645   8.810773  10.012409   9.515760   8.511799
    43  H    7.428748   6.021216   6.796086   6.783317   5.032129
    44  H   11.279545   9.874848  10.204478  10.037373   8.098500
    45  H   10.400024   9.290166   8.859559   8.982866   6.453485
    46  O    7.978488   7.525545   5.926027   6.735370   3.213306
    47  H    8.927969   8.500770   6.820482   7.642613   4.143181
    48  H    7.451471   7.208844   5.289420   6.280255   2.664086
    49  Co   7.398487   6.563609   5.809344   6.339471   3.189174
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563604   0.000000
    38  H    5.294377   3.836646   0.000000
    39  H    6.508102   4.876751   1.784001   0.000000
    40  H    7.046093   5.537209   1.767904   1.768223   0.000000
    41  H    7.787867   5.611880   3.093633   2.534318   2.492324
    42  H    6.823430   4.752411   2.535916   3.092407   2.489146
    43  H    4.616559   2.627465   2.662084   2.716670   3.996839
    44  H    7.689860   5.156973   4.762663   4.738829   5.024382
    45  H    7.156852   4.686372   5.965001   5.954738   6.771154
    46  O    6.239068   4.871876   7.655764   7.665155   8.992409
    47  H    7.145137   5.650111   8.311187   8.240157   9.554390
    48  H    6.205122   5.240450   8.201506   8.254780   9.616466
    49  Co   5.156769   3.387812   5.712471   5.703923   7.040008
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760068   0.000000
    43  H    3.830563   3.795794   0.000000
    44  H    2.895243   2.935174   4.223234   0.000000
    45  H    4.959223   4.974851   4.247166   2.554459   0.000000
    46  O    7.994024   7.989565   5.092109   6.494960   4.220417
    47  H    8.334385   8.408065   5.762546   6.602556   4.167182
    48  H    8.799402   8.754597   5.642417   7.433720   5.206641
    49  Co   6.208181   6.220177   3.119883   5.159252   3.430620
                   46         47         48         49
    46  O    0.000000
    47  H    0.976957   0.000000
    48  H    1.007313   1.631359   0.000000
    49  Co   1.975150   2.692801   2.615099   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.558599   -2.818898    1.660464
      2          6           0       -3.677460   -3.580066    0.630578
      3          6           0       -2.354722   -2.904267    0.400613
      4          6           0       -1.891059   -2.127293   -0.647230
      5          7           0       -1.323947   -2.869503    1.352393
      6          6           0       -0.295280   -2.098495    0.886602
      7          7           0       -0.614363   -1.624001   -0.328556
      8          6           0       -3.157122    4.032636    1.853357
      9          6           0       -2.765489    4.204270    0.359511
     10          6           0       -1.616610    3.319669   -0.034588
     11          6           0       -1.569860    2.112759   -0.710976
     12          7           0       -0.289102    3.560984    0.351484
     13          6           0        0.505570    2.533970   -0.079279
     14          7           0       -0.247620    1.627492   -0.725177
     15          6           0        3.972881    0.041325    3.130277
     16          6           0        4.758458   -0.305144    1.846218
     17          6           0        3.880453   -0.377375    0.624757
     18          6           0        2.522679   -0.158823    0.454722
     19          7           0        4.348823   -0.709653   -0.656219
     20          6           0        3.309806   -0.685712   -1.545145
     21          7           0        2.180787   -0.350518   -0.900114
     22          1           0       -5.520664   -3.328796    1.778120
     23          1           0       -4.754772   -1.793066    1.329231
     24          1           0       -4.084132   -2.775914    2.649508
     25          1           0       -4.203497   -3.635606   -0.328590
     26          1           0       -3.525797   -4.614921    0.966065
     27          1           0       -2.380996   -1.929112   -1.587365
     28          1           0       -1.335679   -3.355130    2.242281
     29          1           0        0.626848   -1.931921    1.417384
     30          1           0       -3.442434    2.995962    2.068009
     31          1           0       -4.008759    4.677477    2.094835
     32          1           0       -2.332389    4.305952    2.524054
     33          1           0       -3.625613    3.956860   -0.272255
     34          1           0       -2.522818    5.256334    0.157138
     35          1           0       -2.376953    1.596865   -1.206943
     36          1           0        0.031954    4.381272    0.853334
     37          1           0        1.572350    2.489946    0.064581
     38          1           0        3.482467    1.019454    3.049368
     39          1           0        3.212103   -0.717865    3.351503
     40          1           0        4.655253    0.083970    3.984744
     41          1           0        5.273669   -1.266576    1.983428
     42          1           0        5.544317    0.447345    1.688362
     43          1           0        1.794432    0.128006    1.193957
     44          1           0        5.310274   -0.931600   -0.892138
     45          1           0        3.408343   -0.902167   -2.597146
     46          8           0       -0.721731   -0.289974   -3.213286
     47          1           0       -0.516584   -0.837740   -3.995790
     48          1           0       -1.665306    0.059165   -3.262762
     49         27           0        0.236826   -0.208642   -1.488244
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2034974      0.1627128      0.1244502
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2174.7791013360 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13236 LenP2D=   52197.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.37D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999952    0.000198   -0.009310   -0.003176 Ang=   1.13 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7606 S= 0.5053
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1135.49856870     A.U. after   43 cycles
            NFock= 43  Conv=0.37D-08     -V/T= 2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7608 S= 0.5054
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7608,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13236 LenP2D=   52197.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000251917    0.000116800   -0.000077031
      3        6          -0.000269866    0.000974583    0.001384161
      4        6           0.000385352   -0.000363624    0.000481629
      5        7           0.000134608    0.000764630   -0.001780051
      6        6           0.001011958   -0.001886825    0.001609023
      7        7           0.000275063    0.007310967   -0.016027457
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000354295   -0.000015087   -0.000326222
     10        6           0.000247417    0.000472038    0.001281628
     11        6           0.001488105   -0.000284774   -0.003223656
     12        7           0.000062401   -0.001651717   -0.000630783
     13        6           0.000317600    0.002606275    0.000215558
     14        7          -0.001873292   -0.008212392   -0.007566810
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000184520    0.000063051    0.000214887
     17        6          -0.000309699    0.000073432    0.000621778
     18        6           0.003479395   -0.000369232   -0.001695637
     19        7          -0.002069419    0.000603701   -0.000192790
     20        6          -0.000613437   -0.001291586   -0.004327904
     21        7          -0.019521716    0.005201311    0.022309420
     22        1           0.000169696   -0.000042240   -0.000226033
     23        1          -0.000301699    0.000369796   -0.000012434
     24        1          -0.000239511   -0.000030208   -0.000058108
     25        1          -0.000203100   -0.000571972    0.000134766
     26        1           0.000198536    0.000091893   -0.000211688
     27        1           0.000478044    0.000211501    0.000911834
     28        1           0.000129344   -0.000168929    0.000613280
     29        1          -0.000401300   -0.000126231   -0.000360798
     30        1          -0.000216457    0.000106809    0.000099290
     31        1           0.000077076   -0.000012797   -0.000270833
     32        1          -0.000186288    0.000170785    0.000022198
     33        1          -0.000056056    0.000207499   -0.000078750
     34        1           0.000181920   -0.000150658    0.000008003
     35        1          -0.000625547   -0.000293548    0.003347353
     36        1           0.000235270    0.000395478    0.000385723
     37        1          -0.000199455    0.000000456   -0.000089195
     38        1           0.000127661    0.000126413    0.000173372
     39        1           0.000144330   -0.000046645    0.000255723
     40        1          -0.000024109   -0.000042378   -0.000160158
     41        1          -0.000009669   -0.000068977   -0.000273498
     42        1           0.000011733   -0.000099664   -0.000379806
     43        1           0.000051145    0.000481497   -0.000356536
     44        1           0.000508058    0.000026627   -0.000219827
     45        1           0.000200475   -0.000210490   -0.000019433
     46        8          -0.044044955    0.010369632    0.009464433
     47        1           0.001562989   -0.001490097   -0.000875585
     48        1           0.022261563   -0.005600545   -0.011553050
     49       27           0.036672895   -0.006818587    0.007737990
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.044044955 RMS     0.006224518

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.024347535 RMS     0.003032501
 Search for a local minimum.
 Step number   2 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -2.23D-02 DEPred=-1.90D-02 R= 1.18D+00
 TightC=F SS=  1.41D+00  RLast= 3.33D-01 DXNew= 5.0454D-01 9.9944D-01
 Trust test= 1.18D+00 RLast= 3.33D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00719   0.00757
     Eigenvalues ---    0.00817   0.00927   0.01077   0.01195   0.01375
     Eigenvalues ---    0.01435   0.01440   0.01586   0.01675   0.01699
     Eigenvalues ---    0.01839   0.01863   0.01868   0.01905   0.01927
     Eigenvalues ---    0.01932   0.02011   0.02121   0.02133   0.02159
     Eigenvalues ---    0.02276   0.02283   0.02287   0.03189   0.03339
     Eigenvalues ---    0.03847   0.03990   0.04069   0.04553   0.04784
     Eigenvalues ---    0.05266   0.05323   0.05344   0.05356   0.05383
     Eigenvalues ---    0.05497   0.05530   0.05541   0.05562   0.06532
     Eigenvalues ---    0.07788   0.09370   0.09375   0.09423   0.11001
     Eigenvalues ---    0.11618   0.11706   0.12609   0.12842   0.12846
     Eigenvalues ---    0.12914   0.15830   0.15979   0.15991   0.15992
     Eigenvalues ---    0.15993   0.15995   0.15997   0.15997   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16274   0.17492   0.19662   0.20794   0.22168
     Eigenvalues ---    0.22710   0.22762   0.22913   0.23073   0.23347
     Eigenvalues ---    0.23586   0.23673   0.23740   0.24750   0.24826
     Eigenvalues ---    0.24937   0.27349   0.27428   0.28010   0.31794
     Eigenvalues ---    0.31978   0.32098   0.33709   0.33716   0.33760
     Eigenvalues ---    0.33782   0.33843   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34088   0.34096   0.34108   0.34205   0.34238
     Eigenvalues ---    0.34254   0.34391   0.35695   0.35994   0.36195
     Eigenvalues ---    0.36315   0.36334   0.36358   0.38660   0.39566
     Eigenvalues ---    0.40120   0.40522   0.42836   0.42985   0.43094
     Eigenvalues ---    0.45253   0.45416   0.45431   0.45571   0.45582
     Eigenvalues ---    0.45708   0.49438   0.49595   0.49716   0.53106
     Eigenvalues ---    0.54345   0.54452   0.549661000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-6.88119771D-03 EMin= 2.29999951D-03
 Quartic linear search produced a step of  0.93445.
 Iteration  1 RMS(Cart)=  0.11474853 RMS(Int)=  0.00255292
 Iteration  2 RMS(Cart)=  0.00749885 RMS(Int)=  0.00057799
 Iteration  3 RMS(Cart)=  0.00001570 RMS(Int)=  0.00057797
 New curvilinear step failed, DQL= 8.71D-05 SP=-1.52D-04.
 ITry= 1 IFail=1 DXMaxC= 5.35D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10957562 RMS(Int)=  0.00209794
 Iteration  2 RMS(Cart)=  0.00594616 RMS(Int)=  0.00051748
 Iteration  3 RMS(Cart)=  0.00001214 RMS(Int)=  0.00051746
 New curvilinear step failed, DQL= 7.25D-05 SP=-9.88D-05.
 ITry= 2 IFail=1 DXMaxC= 5.09D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10432356 RMS(Int)=  0.00188703
 Iteration  2 RMS(Cart)=  0.00532999 RMS(Int)=  0.00046124
 Iteration  3 RMS(Cart)=  0.00000984 RMS(Int)=  0.00046123
 New curvilinear step failed, DQL= 6.29D-05 SP=-7.93D-05.
 ITry= 3 IFail=1 DXMaxC= 4.83D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09913483 RMS(Int)=  0.00169049
 Iteration  2 RMS(Cart)=  0.00475127 RMS(Int)=  0.00040927
 Iteration  3 RMS(Cart)=  0.00000789 RMS(Int)=  0.00040926
 New curvilinear step failed, DQL= 5.38D-05 SP=-7.20D-05.
 ITry= 4 IFail=1 DXMaxC= 4.56D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09402467 RMS(Int)=  0.00150819
 Iteration  2 RMS(Cart)=  0.00421028 RMS(Int)=  0.00036157
 Iteration  3 RMS(Cart)=  0.00000629 RMS(Int)=  0.00036156
 New curvilinear step failed, DQL= 4.50D-05 SP=-4.33D-05.
 ITry= 5 IFail=1 DXMaxC= 4.40D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08901141 RMS(Int)=  0.00133996
 Iteration  2 RMS(Cart)=  0.00370735 RMS(Int)=  0.00031812
 Iteration  3 RMS(Cart)=  0.00000491 RMS(Int)=  0.00031812
 Iteration  4 RMS(Cart)=  0.00000613 RMS(Int)=  0.00031812
 New curvilinear step failed, DQL= 7.22D-09 SP=-2.98D-01.
 ITry= 6 IFail=1 DXMaxC= 4.27D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08411724 RMS(Int)=  0.00118560
 Iteration  2 RMS(Cart)=  0.00324286 RMS(Int)=  0.00027891
 Iteration  3 RMS(Cart)=  0.00000377 RMS(Int)=  0.00027891
 Iteration  4 RMS(Cart)=  0.00000489 RMS(Int)=  0.00027891
 New curvilinear step failed, DQL= 5.08D-09 SP=-2.69D-01.
 ITry= 7 IFail=1 DXMaxC= 4.13D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07936907 RMS(Int)=  0.00104484
 Iteration  2 RMS(Cart)=  0.00281728 RMS(Int)=  0.00024390
 Iteration  3 RMS(Cart)=  0.00000281 RMS(Int)=  0.00024390
 Iteration  4 RMS(Cart)=  0.00000377 RMS(Int)=  0.00024390
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00024390
 ITry= 8 IFail=0 DXMaxC= 3.98D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523  -0.00041   0.00000   0.00000   0.00000  -6.39523
    Y1       -5.00424  -0.00020   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251  -0.00033   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641  -0.00072   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95290   0.00136   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348  -0.00021   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00046   0.00000   0.00000   0.00000   9.87685
   Y15        0.52825  -0.00026   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240   0.00082   0.00000   0.00000   0.00000   4.60240
    R1        2.93757   0.00027   0.00221  -0.00252   0.00154   2.93911
    R2        2.06958  -0.00019  -0.00210   0.00130  -0.00193   2.06765
    R3        2.07055   0.00042   0.00353  -0.00180   0.00303   2.07358
    R4        2.07455  -0.00020  -0.00132   0.00050  -0.00104   2.07351
    R5        2.84040  -0.00034   0.00385  -0.00490   0.00259   2.84299
    R6        2.06992   0.00008   0.00083  -0.00051   0.00068   2.07060
    R7        2.07567  -0.00011  -0.00160   0.00129  -0.00121   2.07446
    R8        2.61619   0.00044  -0.00044   0.00329   0.00052   2.61671
    R9        2.65208  -0.00077  -0.00179  -0.00179  -0.00221   2.64987
   R10        2.66231  -0.00042   0.00296  -0.00362   0.00191   2.66422
   R11        2.03807  -0.00096  -0.00702   0.00312  -0.00609   2.03199
   R12        2.58387  -0.00154  -0.00409  -0.00136  -0.00430   2.57956
   R13        1.91588   0.00064   0.00265  -0.00033   0.00255   1.91843
   R14        2.53785   0.00140  -0.00187   0.00704   0.00026   2.53810
   R15        2.03512  -0.00050  -0.00040  -0.00211  -0.00104   2.03408
   R16        3.81362  -0.01425  -0.12406  -0.02270  -0.13074   3.68288
   R17        2.93633   0.00013   0.00211  -0.00210   0.00147   2.93779
   R18        2.07196  -0.00003   0.00027  -0.00046   0.00013   2.07210
   R19        2.06959  -0.00016  -0.00177   0.00119  -0.00132   2.06827
   R20        2.07416  -0.00011  -0.00068   0.00017  -0.00071   2.07345
   R21        2.83947  -0.00088   0.00250  -0.00254   0.00165   2.84112
   R22        2.07022   0.00003   0.00034  -0.00024   0.00027   2.07049
   R23        2.07585  -0.00012  -0.00107   0.00061  -0.00089   2.07496
   R24        2.61597  -0.00014  -0.00055   0.00193   0.00011   2.61608
   R25        2.65206  -0.00045  -0.00123  -0.00020  -0.00136   2.65070
   R26        2.66177  -0.00094   0.00469  -0.00670   0.00270   2.66447
   R27        2.03839  -0.00020  -0.00233   0.00167  -0.00183   2.03656
   R28        2.58542  -0.00139  -0.00235  -0.00130  -0.00288   2.58254
   R29        1.91582   0.00057   0.00246  -0.00039   0.00234   1.91816
   R30        2.53968   0.00150   0.00146   0.00392   0.00261   2.54230
   R31        2.03587  -0.00019  -0.00003  -0.00094  -0.00031   2.03556
   R32        3.86741  -0.00982  -0.07108  -0.02757  -0.07939   3.78802
   R33        2.91899  -0.00036  -0.00181  -0.00239  -0.00253   2.91646
   R34        2.07336   0.00005   0.00041  -0.00021   0.00029   2.07364
   R35        2.07362   0.00004   0.00063  -0.00046   0.00064   2.07426
   R36        2.06799  -0.00012  -0.00124   0.00075  -0.00109   2.06690
   R37        2.84595  -0.00065   0.00272  -0.00460   0.00142   2.84737
   R38        2.07751   0.00004  -0.00056   0.00090  -0.00029   2.07722
   R39        2.07761   0.00006  -0.00059   0.00105  -0.00027   2.07734
   R40        2.61864  -0.00007   0.00463  -0.00098   0.00445   2.62309
   R41        2.65281  -0.00012   0.00030  -0.00265  -0.00051   2.65230
   R42        2.66526  -0.00032   0.00766  -0.00618   0.00590   2.67116
   R43        2.03449  -0.00018  -0.00071  -0.00009  -0.00073   2.03376
   R44        2.58438  -0.00190  -0.00932   0.00055  -0.00920   2.57518
   R45        1.91722   0.00053   0.00220  -0.00025   0.00212   1.91934
   R46        2.53752   0.00184   0.00446   0.00112   0.00478   2.54230
   R47        2.03816   0.00004   0.00036  -0.00020   0.00030   2.03846
   R48        3.84735  -0.01755  -0.10072  -0.10938  -0.13344   3.71391
   R49        1.84618   0.00162   0.00907  -0.00415   0.00782   1.85401
   R50        1.90355  -0.02435  -0.12835   0.02210  -0.12172   1.78182
   R51        3.73249   0.01555   0.10688   0.01660   0.11186   3.84435
    A1        1.91892  -0.00042  -0.00317  -0.00087  -0.00333   1.91559
    A2        1.93868   0.00027   0.00336  -0.00160   0.00282   1.94150
    A3        1.95096   0.00022   0.00175   0.00048   0.00179   1.95276
    A4        1.88715  -0.00002  -0.00091   0.00009  -0.00076   1.88639
    A5        1.87665   0.00004  -0.00093   0.00171  -0.00035   1.87630
    A6        1.88923  -0.00010  -0.00028   0.00029  -0.00032   1.88891
    A7        1.96063  -0.00015   0.00548  -0.00131   0.00559   1.96622
    A8        1.91003  -0.00013  -0.00163   0.00118  -0.00152   1.90851
    A9        1.91478   0.00038  -0.00056   0.00142  -0.00025   1.91453
   A10        1.88751   0.00042   0.00473  -0.00282   0.00374   1.89125
   A11        1.92711  -0.00032  -0.00527  -0.00027  -0.00549   1.92162
   A12        1.86084  -0.00020  -0.00309   0.00192  -0.00245   1.85839
   A13        2.29543   0.00056   0.00592  -0.00045   0.00561   2.30104
   A14        2.15763  -0.00065   0.00221  -0.00787   0.00011   2.15774
   A15        1.82701   0.00009  -0.00775   0.00891  -0.00519   1.82182
   A16        1.91006   0.00000   0.00099   0.00044   0.00127   1.91132
   A17        2.22781   0.00003  -0.00338   0.00419  -0.00220   2.22561
   A18        2.14504   0.00000   0.00232  -0.00409   0.00101   2.14605
   A19        1.91293   0.00026   0.01180  -0.01393   0.00769   1.92062
   A20        2.18329  -0.00009  -0.00505   0.00630  -0.00319   2.18009
   A21        2.18684  -0.00017  -0.00680   0.00774  -0.00451   2.18233
   A22        1.90574   0.00031  -0.00846   0.01437  -0.00417   1.90157
   A23        2.16941   0.00003   0.00660  -0.00846   0.00408   2.17348
   A24        2.20775  -0.00033   0.00181  -0.00580   0.00009   2.20784
   A25        1.86896  -0.00066   0.00350  -0.01012   0.00038   1.86934
   A26        2.09761   0.00311   0.01210   0.01221   0.01543   2.11305
   A27        2.30170  -0.00254  -0.01593  -0.00170  -0.01601   2.28568
   A28        1.93718   0.00025   0.00364  -0.00193   0.00306   1.94024
   A29        1.92084  -0.00045  -0.00391  -0.00048  -0.00409   1.91674
   A30        1.95043   0.00014   0.00133   0.00023   0.00144   1.95187
   A31        1.88724   0.00001  -0.00102   0.00064  -0.00088   1.88636
   A32        1.88740   0.00002   0.00076   0.00062   0.00099   1.88839
   A33        1.87858   0.00003  -0.00094   0.00104  -0.00063   1.87795
   A34        1.96042  -0.00138   0.00404   0.00135   0.00423   1.96465
   A35        1.90878   0.00014  -0.00218  -0.00022  -0.00215   1.90663
   A36        1.91621   0.00071   0.00035   0.00067   0.00058   1.91679
   A37        1.89242   0.00056   0.00203  -0.00378   0.00095   1.89337
   A38        1.92475   0.00024  -0.00365   0.00091  -0.00332   1.92143
   A39        1.85824  -0.00020  -0.00083   0.00100  -0.00055   1.85768
   A40        2.30131  -0.00085   0.00124  -0.00517  -0.00022   2.30109
   A41        2.15300   0.00039   0.00545  -0.00197   0.00466   2.15767
   A42        1.82594   0.00043  -0.00692   0.00818  -0.00436   1.82158
   A43        1.91452  -0.00017   0.00363  -0.00247   0.00271   1.91722
   A44        2.23492  -0.00134  -0.01406   0.00270  -0.01342   2.22150
   A45        2.13291   0.00160   0.01139   0.00060   0.01142   2.14433
   A46        1.91106  -0.00006   0.00932  -0.01128   0.00592   1.91698
   A47        2.18323   0.00002  -0.00497   0.00598  -0.00317   2.18006
   A48        2.18865   0.00005  -0.00431   0.00529  -0.00272   2.18593
   A49        1.90934   0.00003  -0.00492   0.00845  -0.00235   1.90699
   A50        2.16975   0.00006   0.00337  -0.00481   0.00191   2.17166
   A51        2.20378  -0.00008   0.00155  -0.00358   0.00047   2.20425
   A52        1.86385  -0.00025  -0.00102  -0.00312  -0.00191   1.86193
   A53        2.13538   0.00005   0.00582  -0.00543   0.00444   2.13982
   A54        2.28059   0.00012  -0.00540   0.00929  -0.00297   2.27762
   A55        1.94549   0.00023   0.00147   0.00093   0.00178   1.94727
   A56        1.94444   0.00028   0.00165   0.00120   0.00192   1.94636
   A57        1.91845  -0.00032  -0.00179  -0.00176  -0.00227   1.91619
   A58        1.89839  -0.00007   0.00173  -0.00203   0.00106   1.89945
   A59        1.87712  -0.00006  -0.00158   0.00101  -0.00118   1.87594
   A60        1.87744  -0.00009  -0.00167   0.00063  -0.00152   1.87591
   A61        1.96978   0.00010   0.01447  -0.00803   0.01227   1.98204
   A62        1.90789   0.00036  -0.00114   0.00218  -0.00045   1.90744
   A63        1.90642   0.00006  -0.00274   0.00447  -0.00154   1.90488
   A64        1.90975  -0.00019  -0.00463  -0.00035  -0.00484   1.90490
   A65        1.91038  -0.00027  -0.00542  -0.00034  -0.00560   1.90479
   A66        1.85615  -0.00007  -0.00141   0.00271  -0.00061   1.85554
   A67        2.29588   0.00100   0.01334   0.00287   0.01437   2.31025
   A68        2.16148  -0.00135  -0.01373  -0.00447  -0.01525   2.14622
   A69        1.82583   0.00035   0.00039   0.00160   0.00087   1.82670
   A70        1.91129  -0.00060  -0.00903   0.00489  -0.00759   1.90371
   A71        2.24024   0.00042   0.00309   0.00097   0.00335   2.24360
   A72        2.13155   0.00016   0.00586  -0.00586   0.00409   2.13564
   A73        1.91292   0.00055   0.00860  -0.00679   0.00659   1.91952
   A74        2.18971  -0.00033  -0.00247   0.00021  -0.00243   2.18728
   A75        2.18055  -0.00022  -0.00613   0.00659  -0.00417   2.17637
   A76        1.90808  -0.00051  -0.00710   0.00765  -0.00478   1.90330
   A77        2.16647   0.00002  -0.00051  -0.00082  -0.00078   2.16569
   A78        2.20863   0.00049   0.00761  -0.00680   0.00554   2.21417
   A79        1.86665   0.00020   0.00713  -0.00727   0.00490   1.87155
   A80        2.09380   0.01173   0.03660   0.06050   0.05503   2.14883
   A81        2.32053  -0.01189  -0.04339  -0.05180  -0.05922   2.26131
   A82        1.93018  -0.00290  -0.04019   0.02917  -0.03216   1.89802
   A83        2.24045  -0.00584  -0.01382  -0.04194  -0.02710   2.21335
   A84        2.07513   0.00958   0.06480   0.02406   0.07132   2.14645
   A85        1.89139   0.00474   0.01486   0.04180   0.02623   1.91762
   A86        1.75977  -0.00441  -0.02170  -0.01906  -0.02649   1.73328
   A87        1.84243  -0.00481  -0.02262  -0.02974  -0.03167   1.81077
   A88        1.75263  -0.00371  -0.01000  -0.01205  -0.01296   1.73967
   A89        1.82111  -0.00559  -0.03341  -0.04382  -0.04589   1.77522
   A90        2.36430   0.01405   0.07079   0.07125   0.09226   2.45655
    D1        3.11544   0.00019   0.00446  -0.00250   0.00372   3.11916
    D2        1.01869  -0.00015  -0.00391   0.00108  -0.00360   1.01509
    D3       -1.01726  -0.00005   0.00110  -0.00274   0.00038  -1.01688
    D4        1.02732   0.00031   0.00550  -0.00104   0.00504   1.03235
    D5       -1.06943  -0.00003  -0.00287   0.00255  -0.00228  -1.07171
    D6       -3.10538   0.00007   0.00214  -0.00127   0.00169  -3.10369
    D7       -1.08489   0.00010   0.00233  -0.00062   0.00222  -1.08267
    D8        3.10154  -0.00024  -0.00604   0.00296  -0.00510   3.09645
    D9        1.06559  -0.00014  -0.00104  -0.00086  -0.00112   1.06447
   D10       -1.81072   0.00017  -0.00354  -0.00070  -0.00377  -1.81448
   D11        1.23259   0.00029   0.00187   0.00912   0.00471   1.23730
   D12        0.29904   0.00019   0.00098  -0.00194   0.00042   0.29946
   D13       -2.94084   0.00031   0.00640   0.00787   0.00890  -2.93195
   D14        2.32891   0.00002  -0.00287  -0.00141  -0.00338   2.32553
   D15       -0.91096   0.00014   0.00254   0.00841   0.00509  -0.90587
   D16        3.04695  -0.00036   0.01066  -0.01575   0.00610   3.05305
   D17       -0.11954   0.00048   0.00735   0.00878   0.01002  -0.10952
   D18       -0.01007  -0.00043   0.00569  -0.02354  -0.00130  -0.01137
   D19        3.10662   0.00042   0.00238   0.00098   0.00262   3.10924
   D20       -3.06173   0.00009  -0.00889   0.00742  -0.00677  -3.06850
   D21        0.09615  -0.00005  -0.00532  -0.00032  -0.00543   0.09072
   D22        0.00384   0.00022  -0.00412   0.01479   0.00022   0.00406
   D23       -3.12147   0.00008  -0.00055   0.00705   0.00155  -3.11991
   D24        0.01285   0.00049  -0.00515   0.02401   0.00197   0.01482
   D25       -2.96515   0.00134  -0.00149   0.02233   0.00503  -2.96013
   D26       -3.10527  -0.00031  -0.00194   0.00074  -0.00168  -3.10694
   D27        0.19992   0.00054   0.00172  -0.00093   0.00138   0.20130
   D28        0.00411   0.00008   0.00100  -0.00021   0.00099   0.00510
   D29       -3.11317  -0.00015   0.00287  -0.00508   0.00142  -3.11175
   D30        3.12937   0.00022  -0.00257   0.00753  -0.00033   3.12905
   D31        0.01209  -0.00001  -0.00070   0.00266   0.00009   0.01219
   D32       -0.01023  -0.00035   0.00253  -0.01437  -0.00176  -0.01199
   D33        2.94114  -0.00055   0.00234  -0.01075  -0.00082   2.94033
   D34        3.10638  -0.00010   0.00069  -0.00940  -0.00213   3.10425
   D35       -0.22544  -0.00031   0.00049  -0.00578  -0.00118  -0.22662
   D36        1.60969  -0.00216  -0.02277  -0.04134  -0.03503   1.57465
   D37       -2.84227  -0.00659  -0.03773  -0.05005  -0.05275  -2.89501
   D38       -0.33305   0.00441   0.01941   0.00443   0.02102  -0.31203
   D39       -1.32127  -0.00150  -0.02130  -0.04317  -0.03416  -1.35543
   D40        0.50996  -0.00593  -0.03626  -0.05188  -0.05187   0.45809
   D41        3.01918   0.00507   0.02088   0.00260   0.02189   3.04107
   D42       -1.03301  -0.00016  -0.00387   0.00197  -0.00337  -1.03639
   D43        1.06893  -0.00026  -0.00018  -0.00207  -0.00090   1.06803
   D44        3.10184  -0.00002  -0.00225  -0.00062  -0.00248   3.09936
   D45       -3.12154  -0.00003  -0.00240   0.00272  -0.00156  -3.12310
   D46       -1.01959  -0.00013   0.00129  -0.00132   0.00091  -1.01868
   D47        1.01331   0.00010  -0.00078   0.00013  -0.00067   1.01264
   D48        1.07544   0.00013   0.00052   0.00159   0.00102   1.07646
   D49       -3.10580   0.00003   0.00421  -0.00246   0.00349  -3.10231
   D50       -1.07290   0.00027   0.00214  -0.00100   0.00191  -1.07098
   D51        1.75841  -0.00071  -0.00429  -0.00364  -0.00529   1.75311
   D52       -1.28756  -0.00023  -0.00023  -0.02092  -0.00645  -1.29401
   D53       -0.35297  -0.00038  -0.00548  -0.00165  -0.00594  -0.35891
   D54        2.88425   0.00009  -0.00142  -0.01893  -0.00709   2.87716
   D55       -2.38125  -0.00059  -0.00364  -0.00117  -0.00399  -2.38523
   D56        0.85597  -0.00011   0.00042  -0.01845  -0.00514   0.85083
   D57       -3.05054   0.00110  -0.00212   0.00345  -0.00108  -3.05162
   D58        0.13474  -0.00132  -0.02265  -0.01817  -0.02776   0.10698
   D59        0.00854   0.00070  -0.00519   0.01806   0.00026   0.00880
   D60       -3.08937  -0.00172  -0.02572  -0.00356  -0.02642  -3.11579
   D61        3.06592  -0.00089   0.00001   0.00260   0.00084   3.06676
   D62       -0.09847  -0.00033   0.00147   0.00227   0.00217  -0.09629
   D63       -0.00211  -0.00046   0.00293  -0.01017  -0.00011  -0.00222
   D64        3.11669   0.00010   0.00439  -0.01051   0.00122   3.11791
   D65       -0.01199  -0.00069   0.00560  -0.01955  -0.00031  -0.01231
   D66        3.05016  -0.00161  -0.00226  -0.01024  -0.00552   3.04464
   D67        3.08895   0.00148   0.02359   0.00064   0.02423   3.11318
   D68       -0.13209   0.00057   0.01573   0.00995   0.01902  -0.11307
   D69       -0.00539   0.00004   0.00052  -0.00176  -0.00007  -0.00546
   D70        3.11074   0.00057   0.00075   0.00087   0.00102   3.11176
   D71       -3.12410  -0.00052  -0.00094  -0.00143  -0.00140  -3.12550
   D72       -0.00798   0.00001  -0.00070   0.00119  -0.00031  -0.00829
   D73        0.01048   0.00040  -0.00374   0.01286   0.00020   0.01068
   D74       -3.04261   0.00142   0.00436   0.00350   0.00550  -3.03711
   D75       -3.10502  -0.00015  -0.00401   0.01019  -0.00094  -3.10597
   D76        0.12507   0.00087   0.00408   0.00083   0.00436   0.12943
   D77       -1.14834   0.00264   0.03056   0.02207   0.03766  -1.11068
   D78       -2.98455   0.00758   0.05382   0.03587   0.06471  -2.91985
   D79        0.80869  -0.00344  -0.00438  -0.01464  -0.00906   0.79963
   D80        1.89292   0.00147   0.02101   0.03295   0.03129   1.92420
   D81        0.05671   0.00640   0.04427   0.04674   0.05833   0.11504
   D82       -2.43324  -0.00462  -0.01393  -0.00377  -0.01544  -2.44867
   D83       -1.05920  -0.00003  -0.00136   0.00029  -0.00113  -1.06034
   D84        3.09445  -0.00010  -0.00436   0.00461  -0.00295   3.09150
   D85        1.07009  -0.00026  -0.00049  -0.00236  -0.00110   1.06899
   D86        1.06497   0.00025   0.00304  -0.00081   0.00284   1.06782
   D87       -1.06456   0.00017   0.00004   0.00350   0.00103  -1.06353
   D88       -3.08892   0.00002   0.00391  -0.00347   0.00288  -3.08604
   D89       -3.13884   0.00011   0.00084  -0.00042   0.00069  -3.13815
   D90        1.01481   0.00003  -0.00216   0.00390  -0.00113   1.01368
   D91       -1.00954  -0.00012   0.00171  -0.00307   0.00072  -1.00883
   D92        0.03095  -0.00022  -0.00154   0.00809   0.00080   0.03176
   D93       -3.11105  -0.00048  -0.00423   0.00178  -0.00392  -3.11498
   D94        2.15944   0.00016   0.00349   0.00518   0.00507   2.16451
   D95       -0.98257  -0.00010   0.00079  -0.00112   0.00034  -0.98222
   D96       -2.09611  -0.00018  -0.00398   0.00805  -0.00151  -2.09762
   D97        1.04507  -0.00044  -0.00668   0.00175  -0.00624   1.03883
   D98        3.13770  -0.00058  -0.00709   0.00976  -0.00432   3.13338
   D99        0.01151   0.00007   0.00080   0.01006   0.00392   0.01543
   D100      -0.00354  -0.00035  -0.00479   0.01517  -0.00022  -0.00376
   D101      -3.12973   0.00029   0.00310   0.01547   0.00803  -3.12170
   D102      -3.13962   0.00051   0.00475  -0.00231   0.00414  -3.13548
   D103      -0.00101   0.00009   0.00062   0.00056   0.00085  -0.00016
   D104       0.00165   0.00031   0.00264  -0.00718   0.00053   0.00219
   D105       3.14026  -0.00011  -0.00149  -0.00431  -0.00275   3.13751
   D106       0.00420   0.00028   0.00527  -0.01795  -0.00014   0.00406
   D107       3.08333   0.00032   0.00770  -0.00034   0.00856   3.09189
   D108       3.13153  -0.00031  -0.00204  -0.01817  -0.00778   3.12375
   D109      -0.07252  -0.00027   0.00039  -0.00056   0.00093  -0.07160
   D110       0.00093  -0.00015   0.00057  -0.00385  -0.00064   0.00029
   D111       3.13830  -0.00049  -0.00455   0.00308  -0.00351   3.13479
   D112      -3.13770   0.00027   0.00467  -0.00669   0.00262  -3.13508
   D113      -0.00032  -0.00007  -0.00045   0.00024  -0.00025  -0.00057
   D114      -0.00309  -0.00008  -0.00351   0.01313   0.00046  -0.00263
   D115      -3.07072  -0.00145  -0.01138  -0.01389  -0.01509  -3.08581
   D116      -3.14034   0.00027   0.00176   0.00597   0.00345  -3.13688
   D117       0.07521  -0.00110  -0.00611  -0.02105  -0.01209   0.06312
   D118      -1.01594  -0.00259  -0.01088  -0.06359  -0.03011  -1.04605
   D119       0.92461   0.00018  -0.00415  -0.02805  -0.01291   0.91170
   D120       3.07296  -0.00176  -0.01072  -0.05475  -0.02695   3.04601
   D121       2.04398  -0.00163  -0.00381  -0.03677  -0.01506   2.02892
   D122      -2.29866   0.00114   0.00292  -0.00123   0.00214  -2.29651
   D123      -0.15031  -0.00079  -0.00366  -0.02794  -0.01189  -0.16220
   D124      -1.55632   0.00010  -0.00403  -0.00427  -0.00448  -1.56080
   D125       2.73487  -0.00088   0.00387  -0.02041  -0.00366   2.73121
   D126       0.61021  -0.00006  -0.00096  -0.00680  -0.00255   0.60766
   D127       1.26559   0.00340   0.03186   0.04906   0.04750   1.31309
   D128      -0.72641   0.00242   0.03977   0.03293   0.04832  -0.67809
   D129      -2.85108   0.00324   0.03493   0.04653   0.04943  -2.80165
         Item               Value     Threshold  Converged?
 Maximum Force            0.024348     0.000450     NO 
 RMS     Force            0.003080     0.000300     NO 
 Maximum Displacement     0.398348     0.001800     NO 
 RMS     Displacement     0.078523     0.001200     NO 
 Predicted change in Energy=-1.150723D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384208   -2.648130    3.075850
      2          6           0       -2.786495   -3.420913    1.865673
      3          6           0       -1.570241   -2.747013    1.291272
      4          6           0       -1.387766   -1.990580    0.145883
      5          7           0       -0.329132   -2.698500    1.942122
      6          6           0        0.548936   -1.943488    1.219414
      7          7           0       -0.071059   -1.487381    0.118729
      8          6           0       -2.046017    4.208496    2.700645
      9          6           0       -2.038250    4.312894    1.149560
     10          6           0       -1.012565    3.414603    0.515978
     11          6           0       -1.120365    2.177572   -0.096077
     12          7           0        0.365836    3.673645    0.536973
     13          6           0        1.041995    2.633003   -0.035327
     14          7           0        0.162006    1.693813   -0.427043
     15          6           0        5.226603    0.279537    2.435484
     16          6           0        5.617197   -0.134206    1.000877
     17          6           0        4.441792   -0.244062    0.064559
     18          6           0        3.083856   -0.013709    0.236922
     19          7           0        4.568048   -0.636755   -1.276996
     20          6           0        3.345369   -0.638425   -1.878724
     21          7           0        2.414878   -0.260604   -0.983547
     22          1           0       -4.276546   -3.165533    3.440819
     23          1           0       -3.673776   -1.628362    2.792527
     24          1           0       -2.675171   -2.584106    3.910793
     25          1           0       -3.542329   -3.500096    1.076350
     26          1           0       -2.541955   -4.447855    2.166771
     27          1           0       -2.101114   -1.805289   -0.637082
     28          1           0       -0.111791   -3.169947    2.814538
     29          1           0        1.576234   -1.773822    1.492333
     30          1           0       -2.259337    3.183791    3.027450
     31          1           0       -2.819152    4.864395    3.112890
     32          1           0       -1.085791    4.513774    3.135003
     33          1           0       -3.026323    4.037818    0.764196
     34          1           0       -1.865754    5.354304    0.847297
     35          1           0       -2.025212    1.636935   -0.320588
     36          1           0        0.792666    4.517985    0.904705
     37          1           0        2.110714    2.599371   -0.165727
     38          1           0        4.741145    1.263470    2.453533
     39          1           0        4.555015   -0.455408    2.897722
     40          1           0        6.122713    0.343754    3.059313
     41          1           0        6.144676   -1.098096    1.031870
     42          1           0        6.332478    0.596398    0.597138
     43          1           0        2.567038    0.320413    1.119820
     44          1           0        5.439794   -0.879307   -1.738314
     45          1           0        3.180693   -0.898931   -2.912468
     46          8           0       -0.984394   -0.240849   -2.607689
     47          1           0       -0.987059   -0.815702   -3.402730
     48          1           0       -1.850093    0.112564   -2.486342
     49         27           0        0.463462   -0.138369   -1.182289
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.555308   0.000000
     3  C    2.546561   1.504444   0.000000
     4  C    3.605948   2.638176   1.384704   0.000000
     5  N    3.259044   2.562491   1.402252   2.201893   0.000000
     6  C    4.405961   3.704799   2.267537   2.214837   1.365047
     7  N    4.590083   3.763503   2.282340   1.409845   2.204127
     8  C    6.996060   7.710601   7.112791   6.737110   7.157489
     9  C    7.346976   7.802849   7.076821   6.415940   7.260089
    10  C    6.995311   7.189770   6.235190   5.430815   6.314349
    11  C    6.202702   6.161776   5.136016   4.183723   5.343818
    12  N    7.776476   7.876255   6.748497   5.942350   6.562139
    13  C    7.560494   7.410873   6.126028   5.226290   5.849378
    14  N    6.610474   6.333295   5.066973   4.037919   5.014636
    15  C    9.117421   8.844645   7.527702   7.358368   6.322839
    16  C    9.573433   9.064897   7.653127   7.297030   6.543728
    17  C    8.723171   8.098428   6.626774   6.086106   5.684297
    18  C    7.538935   6.980179   5.499384   4.889960   4.665222
    19  N    9.286080   8.468601   6.980529   6.271295   6.212559
    20  C    8.594994   7.704707   6.217575   5.322586   5.687243
    21  N    7.470501   6.720111   5.219023   4.327647   4.693876
    22  H    1.094155   2.183244   3.481350   4.536758   4.248093
    23  H    1.097291   2.204442   2.816026   3.515931   3.613174
    24  H    1.097253   2.212500   2.847683   4.022964   3.064743
    25  H    2.179185   1.095713   2.121899   2.790439   3.422974
    26  H    2.185137   1.097756   2.145598   3.384426   2.829716
    27  H    4.017782   3.056758   2.210705   1.075282   3.254234
    28  H    3.324048   2.849100   2.150881   3.184452   1.015188
    29  H    5.279956   4.678215   3.299671   3.262699   2.165124
    30  H    5.939612   6.726793   6.218006   5.986417   6.285299
    31  H    7.533837   8.378720   7.925377   7.605438   8.047874
    32  H    7.521908   8.213577   7.506868   7.164681   7.349313
    33  H    7.083342   7.543437   6.959304   6.277640   7.351213
    34  H    8.444591   8.881965   8.118854   7.393767   8.270883
    35  H    5.634221   5.562474   4.692983   3.712520   5.176152
    36  H    8.573993   8.761276   7.649376   6.905905   7.376471
    37  H    8.260646   8.022036   6.652526   5.779630   6.201880
    38  H    9.039318   8.885628   7.567590   7.312841   6.454956
    39  H    8.238388   7.984806   6.734307   6.726516   5.458894
    40  H    9.966604   9.745331   8.477048   8.387161   7.220091
    41  H    9.868136   9.265880   7.893425   7.636700   6.730531
    42  H   10.539686  10.045081   8.608902   8.154647   7.552641
    43  H    6.932217   6.573746   5.153210   4.682918   4.263545
    44  H   10.206269   9.333827   7.861762   7.169428   7.080648
    45  H    9.056356   8.049743   6.607436   5.605000   6.254948
    46  O    6.622441   5.776793   4.671827   3.287313   5.212504
    47  H    7.146755   6.146639   5.109179   3.759462   5.704844
    48  H    6.396321   5.683515   4.746142   3.400819   5.461383
    49  Co   6.263802   5.534202   4.130312   2.936285   4.116360
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.343107   0.000000
     8  C    6.839205   6.558182   0.000000
     9  C    6.770578   6.210929   1.554614   0.000000
    10  C    5.625144   5.007363   2.543827   1.503457   0.000000
    11  C    4.636832   3.818253   3.578148   2.636992   1.384370
    12  N    5.661399   5.196344   3.283988   2.561939   1.402688
    13  C    4.770928   4.270853   4.416281   3.703228   2.266286
    14  N    4.011296   3.236074   4.580549   3.766483   2.286925
    15  C    5.319890   6.046038   8.270310   8.408309   7.241571
    16  C    5.385957   5.913165   8.970681   8.854641   7.535444
    17  C    4.401826   4.681304   8.298548   7.995875   6.583284
    18  C    3.333940   3.484131   7.086081   6.766711   5.349006
    19  N    4.908450   4.918631   9.112845   8.604090   7.125412
    20  C    4.372835   4.047533   8.574982   7.916402   6.415078
    21  N    3.341688   2.983266   7.310657   6.730332   5.244338
    22  H    5.450992   5.615924   7.739472   8.135521   7.906103
    23  H    4.517220   4.488723   6.060276   6.377523   6.139724
    24  H    4.248385   4.729054   6.928184   7.456453   7.090384
    25  H    4.379719   4.125260   8.018707   7.956784   7.384225
    26  H    4.089370   4.366258   8.686966   8.833977   8.178166
    27  H    3.238586   2.189392   6.878158   6.374025   5.455434
    28  H    2.117824   3.178061   7.628605   7.904195   7.032145
    29  H    1.076389   2.163888   7.097101   7.087319   5.880042
    30  H    6.119181   5.921914   1.096506   2.202322   2.813398
    31  H    7.827933   7.540694   1.094480   2.183718   3.479885
    32  H    6.930948   6.792750   1.097222   2.211225   2.841273
    33  H    6.983246   6.299050   2.177146   1.095655   2.122553
    34  H    7.695906   7.110583   2.186383   1.098023   2.144795
    35  H    4.670896   3.711207   3.967518   3.053237   2.210294
    36  H    6.473722   6.117859   3.373323   2.848878   2.151144
    37  H    4.999534   4.641400   5.299414   4.677611   3.299121
    38  H    5.420539   6.014632   7.402690   7.547154   6.441015
    39  H    4.591271   5.494391   8.084829   8.322495   7.186629
    40  H    6.299499   7.096682   9.043949   9.273755   8.173790
    41  H    5.662347   6.294501   9.901120   9.810859   8.476833
    42  H    6.347253   6.751023   9.363289   9.175326   7.867562
    43  H    3.034453   3.351098   6.236704   6.095036   4.769926
    44  H    5.813874   5.847039  10.081045   9.550912   8.071706
    45  H    5.008962   4.484231   9.214735   8.420247   6.924177
    46  O    4.460583   3.133907   7.007290   5.997008   4.808369
    47  H    4.999539   3.700118   7.975909   6.937639   5.766489
    48  H    4.869837   3.537114   6.612100   5.558592   4.540797
    49  Co   3.005651   1.948895   6.345856   5.613361   4.205517
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.201768   0.000000
    13  C    2.210635   1.366621   0.000000
    14  N    1.409977   2.211473   1.345326   0.000000
    15  C    7.091920   6.225059   5.399505   5.987017   0.000000
    16  C    7.207104   6.503209   5.446433   5.927876   1.543322
    17  C    6.068583   5.673185   4.454897   4.723728   2.551738
    18  C    4.752691   4.590669   3.353864   3.448723   3.083996
    19  N    6.455466   6.287179   4.966499   5.056399   3.880179
    20  C    5.572293   5.771235   4.405212   4.204820   4.795214
    21  N    4.385230   4.689229   3.340193   3.033953   4.459520
    22  H    7.142821   8.761187   8.601947   7.633764  10.158201
    23  H    5.417479   7.036850   6.956615   6.009634   9.109571
    24  H    6.414516   7.732389   7.523790   6.720639   8.533171
    25  H    6.283025   8.187016   7.737361   6.554310   9.645052
    26  H    7.144066   8.778966   8.236048   7.194398   9.097853
    27  H    4.137358   6.122333   5.471716   4.172474   8.214778
    28  H    6.171293   7.228428   6.567129   5.851407   6.367186
    29  H    5.040655   5.661508   4.694599   4.208151   4.293135
    30  H    3.473638   3.651570   4.536823   4.473976   8.051361
    31  H    4.516898   4.265839   5.458831   5.609904   9.285148
    32  H    3.987345   3.092378   4.256262   4.711407   7.633113
    33  H    2.798797   3.419210   4.377665   4.132657   9.221099
    34  H    3.396644   2.810856   4.079155   4.374352   8.864374
    35  H    1.077702   3.255873   3.237481   2.190546   7.875739
    36  H    3.184146   1.015047   2.121080   3.185472   6.321987
    37  H    3.259239   2.166207   1.077170   2.164668   4.675114
    38  H    6.457042   5.350278   4.664092   5.426917   1.097324
    39  H    6.935802   6.338094   5.521084   5.913691   1.097650
    40  H    8.110582   7.112805   6.374257   7.036147   1.093755
    41  H    8.048794   7.510621   6.410723   6.761326   2.170452
    42  H    7.650198   6.713709   5.704120   6.350433   2.168612
    43  H    4.303996   4.053291   3.001366   3.172253   2.967478
    44  H    7.421397   7.186888   5.880232   6.016263   4.336930
    45  H    5.991329   6.382046   5.032547   4.691708   5.845949
    46  O    3.489332   5.199546   4.356871   3.132469   8.017535
    47  H    4.462220   6.124199   5.229725   4.058660   8.596154
    48  H    3.241932   5.170306   4.552390   3.284752   8.621593
    49  Co   3.008645   4.182923   3.054624   2.004535   5.995868
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506763   0.000000
    18  C    2.648766   1.388079   0.000000
    19  N    2.557728   1.403537   2.209741   0.000000
    20  C    3.702369   2.265837   2.221399   1.362726   0.000000
    21  N    3.769451   2.281926   1.413518   2.205390   1.345327
    22  H   10.631482   9.795078   8.624064  10.338247   9.632103
    23  H    9.579388   8.672978   7.402959   9.245105   8.489343
    24  H    9.123211   8.421430   7.298675   9.119734   8.576193
    25  H    9.758679   8.681686   7.534312   8.917128   8.022593
    26  H    9.302614   8.418070   7.418606   8.771326   8.095577
    27  H    8.065218   6.763087   5.554957   6.800932   5.706787
    28  H    6.732487   6.071104   5.178619   6.712570   6.355097
    29  H    4.388536   3.548257   2.635712   4.232381   3.972780
    30  H    8.783842   8.089131   6.823545   8.929614   8.372133
    31  H   10.030881   9.386691   8.180012  10.203159   9.653940
    32  H    8.431385   7.913205   6.803157   8.829472   8.444987
    33  H    9.600637   8.636940   7.350318   9.148364   8.333711
    34  H    9.281265   8.469919   7.327125   9.044292   8.396416
    35  H    7.955477   6.746009   5.397964   7.039564   6.037234
    36  H    6.702851   6.057975   5.121693   6.751641   6.391583
    37  H    4.596610   3.684029   2.817325   4.212590   3.865495
    38  H    2.197993   2.840680   3.048140   4.190186   4.932935
    39  H    2.197594   2.843290   3.072338   4.178675   4.930636
    40  H    2.172821   3.484188   4.162730   4.709772   5.750002
    41  H    1.099218   2.136558   3.343121   2.833629   4.064355
    42  H    1.099280   2.136518   3.324986   2.854165   4.071548
    43  H    3.086145   2.224165   1.076219   3.265721   3.242905
    44  H    2.844260   2.156362   3.193941   1.015671   2.112902
    45  H    4.672860   3.298775   3.272866   2.160616   1.078707
    46  O    7.524235   6.048506   4.969312   5.723382   4.408663
    47  H    7.966955   6.466938   5.519293   5.950628   4.596080
    48  H    8.245120   6.798683   5.637017   6.573928   5.284506
    49  Co   5.597072   4.170481   2.982644   4.135817   3.006737
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.531634   0.000000
    23  H    7.293915   1.773841   0.000000
    24  H    7.433830   1.767297   1.777970   0.000000
    25  H    7.087016   2.498343   2.542819   3.102430   0.000000
    26  H    7.213028   2.505265   3.101955   2.555957   1.757275
    27  H    4.785423   4.817888   3.777140   4.649652   2.808081
    28  H    5.410525   4.211584   3.881328   2.848842   3.859908
    29  H    3.020452   6.323646   5.410570   4.957818   5.417818
    30  H    7.056928   6.674873   5.021219   5.849945   7.080057
    31  H    8.392942   8.167698   6.556593   7.492500   8.639166
    32  H    7.211922   8.321430   6.673888   7.314908   8.631034
    33  H    7.151063   7.785605   6.053009   7.339909   7.562000
    34  H    7.294038   9.226370   7.470642   8.547428   9.014642
    35  H    4.873865   6.502337   4.803271   6.012007   5.535537
    36  H    5.388133   9.548049   7.828829   8.455895   9.116538
    37  H    2.990117   9.329437   7.751472   8.148076   8.408516
    38  H    4.421294  10.095027   8.904409   8.481108   9.654229
    39  H    4.436484   9.253984   8.312634   7.604818   8.840504
    40  H    5.518877  10.982041   9.996579   9.311291  10.588690
    41  H    4.321423  10.893999   9.989149   9.396070   9.980464
    42  H    4.310524  11.609912  10.483053  10.111066  10.701529
    43  H    2.187438   8.023310   6.748587   6.611090   7.205730
    44  H    3.178457  11.245333  10.205232  10.033514   9.770844
    45  H    2.171329  10.055455   8.947781   9.148107   8.238674
    46  O    3.767396   7.481744   6.190339   7.130231   5.544174
    47  H    4.211145   7.948370   6.801476   7.711329   5.813564
    48  H    4.537358   7.194778   5.850052   6.991146   5.348621
    49  Co   1.965315   7.280421   5.927561   6.463136   5.696404
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.878026   0.000000
    28  H    2.821054   4.211101   0.000000
    29  H    4.956289   4.249504   2.558676   0.000000
    30  H    7.685223   6.192313   6.710236   6.453380   0.000000
    31  H    9.364292   7.685216   8.483482   8.124749   1.773449
    32  H    9.130645   7.429001   7.751835   7.022721   1.776973
    33  H    8.614434   6.079596   8.040539   7.449085   2.537706
    34  H    9.913656   7.315637   8.922403   7.941884   3.101468
    35  H    6.593834   3.457576   6.049488   5.281132   3.695529
    36  H    9.648771   7.122840   7.973067   6.367583   3.949791
    37  H    8.760780   6.112503   6.863420   4.707403   5.443829
    38  H    9.259860   8.110837   6.583046   4.490624   7.281741
    39  H    8.175629   7.656440   5.399511   3.547742   7.726318
    40  H    9.941459   9.268928   7.160659   5.254524   8.850174
    41  H    9.379043   8.442664   6.827434   4.641045   9.640764
    42  H   10.327817   8.855330   7.786580   5.388987   9.296252
    43  H    7.066420   5.421896   4.714955   2.346546   5.927215
    44  H    9.575622   7.676942   7.536285   5.115108   9.924611
    45  H    8.434586   5.822058   6.985454   4.768857   9.030237
    46  O    6.551363   2.752785   6.224274   5.071193   6.716281
    47  H    6.828585   3.141530   6.705444   5.608038   7.678662
    48  H    6.551913   2.675992   6.472704   5.579249   6.324699
    49  Co   6.230602   3.106915   5.049357   3.326645   6.014340
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768605   0.000000
    33  H    2.498502   3.100472   0.000000
    34  H    2.506369   2.558990   1.756976   0.000000
    35  H    4.778662   4.593454   2.818371   3.899771   0.000000
    36  H    4.247507   2.915965   3.851621   2.787458   4.212152
    37  H    6.339025   4.977691   5.415075   4.942487   4.249253
    38  H    8.399970   6.706867   8.419289   7.935113   7.322486
    39  H    9.095325   7.521155   9.067397   8.898498   7.618058
    40  H   10.019781   8.328104  10.130080   9.685774   8.915420
    41  H   10.965042   9.391268  10.514584  10.287591   8.721044
    42  H   10.406591   8.764549   9.972885   9.482155   8.472067
    43  H    7.323329   5.915100   6.725419   6.712971   4.989666
    44  H   11.168459   9.768204  10.105237   9.945568   8.004232
    45  H   10.272244   9.169088   8.741647   8.871607   6.344281
    46  O    7.883836   7.456221   5.817737   6.634717   3.136910
    47  H    8.835913   8.435343   6.714054   7.543461   4.073425
    48  H    7.407453   7.180134   5.230404   6.212023   2.654216
    49  Co   7.365579   6.533118   5.779960   6.301898   3.176119
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562060   0.000000
    38  H    5.346140   3.945164   0.000000
    39  H    6.546909   4.969004   1.785074   0.000000
    40  H    7.104642   5.620037   1.766798   1.767044   0.000000
    41  H    7.758901   5.601638   3.093221   2.534062   2.487958
    42  H    6.794332   4.734676   2.534468   3.091659   2.483976
    43  H    4.562267   2.656033   2.719354   2.777568   4.050308
    44  H    7.596848   5.065274   4.759327   4.738708   4.997948
    45  H    7.043895   4.574665   5.992074   5.986968   6.772142
    46  O    6.175868   4.858984   7.788500   7.812851   9.108657
    47  H    7.083052   5.633569   8.451691   8.398814   9.677354
    48  H    6.155575   5.220867   8.316932   8.386664   9.714595
    49  Co   5.113272   3.352918   5.786443   5.786865   7.088776
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759424   0.000000
    43  H    3.849597   3.811549   0.000000
    44  H    2.866819   2.903262   4.226226   0.000000
    45  H    4.937881   4.948444   4.257079   2.546087   0.000000
    46  O    8.050150   8.031720   5.178997   6.514110   4.227755
    47  H    8.402801   8.459822   5.863089   6.639183   4.197313
    48  H    8.818154   8.757649   5.706018   7.394985   5.149127
    49  Co   6.172501   6.176698   3.152018   5.061821   3.309882
                   46         47         48         49
    46  O    0.000000
    47  H    0.981098   0.000000
    48  H    0.942900   1.564056   0.000000
    49  Co   2.034344   2.737361   2.667594   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.450644   -2.846142    1.769017
      2          6           0       -3.605034   -3.579051    0.688846
      3          6           0       -2.296612   -2.890284    0.411382
      4          6           0       -1.876231   -2.095590   -0.641778
      5          7           0       -1.223614   -2.868755    1.313891
      6          6           0       -0.214137   -2.092578    0.822100
      7          7           0       -0.586084   -1.596610   -0.369372
      8          6           0       -3.088940    4.014353    1.924656
      9          6           0       -2.750004    4.171997    0.415652
     10          6           0       -1.609176    3.292251   -0.014397
     11          6           0       -1.578929    2.077404   -0.677503
     12          7           0       -0.268144    3.545336    0.309815
     13          6           0        0.518676    2.522505   -0.140057
     14          7           0       -0.253637    1.600589   -0.742971
     15          6           0        4.086817    0.070061    3.086170
     16          6           0        4.776753   -0.295541    1.754943
     17          6           0        3.829225   -0.368803    0.585688
     18          6           0        2.464990   -0.139511    0.471444
     19          7           0        4.240961   -0.715594   -0.710509
     20          6           0        3.175285   -0.692066   -1.559511
     21          7           0        2.073454   -0.341824   -0.871613
     22          1           0       -5.398442   -3.372497    1.916680
     23          1           0       -4.676744   -1.816174    1.465549
     24          1           0       -3.936833   -2.813481    2.737984
     25          1           0       -4.174257   -3.628258   -0.246114
     26          1           0       -3.426694   -4.616633    0.999790
     27          1           0       -2.406305   -1.880856   -1.552350
     28          1           0       -1.196123   -3.370720    2.195868
     29          1           0        0.730374   -1.936184    1.314087
     30          1           0       -3.363368    2.979810    2.162849
     31          1           0       -3.934812    4.658533    2.184306
     32          1           0       -2.244986    4.300974    2.564568
     33          1           0       -3.631752    3.913979   -0.181346
     34          1           0       -2.520765    5.222543    0.193263
     35          1           0       -2.412783    1.548145   -1.108796
     36          1           0        0.066985    4.374953    0.789132
     37          1           0        1.590673    2.489439   -0.039941
     38          1           0        3.605039    1.054575    3.033789
     39          1           0        3.334674   -0.677863    3.368528
     40          1           0        4.828521    0.109486    3.889052
     41          1           0        5.289016   -1.261864    1.864879
     42          1           0        5.559084    0.445874    1.538892
     43          1           0        1.770048    0.165956    1.234329
     44          1           0        5.192106   -0.945350   -0.982766
     45          1           0        3.236493   -0.916261   -2.612886
     46          8           0       -0.899844   -0.253704   -3.183539
     47          1           0       -0.730247   -0.800864   -3.980035
     48          1           0       -1.772786    0.098515   -3.238077
     49         27           0        0.209254   -0.205636   -1.478797
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2052549      0.1660552      0.1267355
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2190.1756789699 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13259 LenP2D=   52426.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.40D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999940   -0.000650   -0.010834   -0.001649 Ang=  -1.26 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7607 S= 0.5053
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Rare condition: small coef for last iteration:  0.000D+00
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1135.50851128     A.U. after   47 cycles
            NFock= 47  Conv=0.59D-08     -V/T= 2.0593
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7635 S= 0.5067
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7635,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13259 LenP2D=   52426.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000518849    0.000710399   -0.000326454
      3        6           0.000145074    0.001906580    0.000180319
      4        6           0.000853302   -0.000858875    0.002130671
      5        7           0.001222643   -0.001973198    0.003337413
      6        6          -0.001087772   -0.002673419    0.001076497
      7        7          -0.003196762   -0.001507647   -0.008276406
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000112092   -0.000526441   -0.000127629
     10        6           0.001154649   -0.001178856    0.000690753
     11        6           0.001042701   -0.000277294   -0.002176070
     12        7           0.001531250    0.002484925    0.001088320
     13        6          -0.001778190    0.001759804   -0.000282907
     14        7          -0.002216287   -0.001269168   -0.004638277
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000016579    0.000053109   -0.000103343
     17        6          -0.001260904    0.000437676    0.000981803
     18        6           0.005519085   -0.001260086   -0.005459621
     19        7           0.002489590   -0.000019708   -0.000683237
     20        6          -0.002734670   -0.000117197   -0.001564168
     21        7          -0.011551642    0.004521850    0.019255291
     22        1          -0.000451313   -0.000271889    0.000069891
     23        1           0.000107632   -0.000670762    0.000042750
     24        1           0.000095099   -0.000021232    0.000106774
     25        1           0.000228437   -0.000220177    0.000033975
     26        1           0.000146690   -0.000367371    0.000146456
     27        1          -0.000564262    0.000810550   -0.000896132
     28        1          -0.000169813    0.000286882   -0.000270648
     29        1          -0.000447148   -0.000331417   -0.000072971
     30        1          -0.000098821    0.000094288   -0.000185323
     31        1          -0.000267886    0.000247036    0.000084047
     32        1           0.000075039    0.000133235    0.000027411
     33        1           0.000146976    0.000072641   -0.000254288
     34        1           0.000123350    0.000241791    0.000132260
     35        1          -0.000284244   -0.001401030    0.001835064
     36        1          -0.000111219   -0.000377110   -0.000092387
     37        1          -0.000219301    0.000137575   -0.000061799
     38        1          -0.000003931   -0.000074412    0.000098726
     39        1           0.000099104    0.000238174    0.000025856
     40        1           0.000305024   -0.000007722    0.000097226
     41        1           0.000132635   -0.000219687   -0.000154139
     42        1           0.000199700    0.000025908   -0.000357342
     43        1          -0.000290225    0.000506882   -0.000239978
     44        1          -0.000025235    0.000193651    0.000519909
     45        1          -0.000399555   -0.000299282    0.000152967
     46        8           0.018658889   -0.016923247   -0.002271226
     47        1           0.005957402    0.000097916    0.002792247
     48        1          -0.033896075    0.020045827    0.003426932
     49       27           0.020328850   -0.002210940   -0.008118254
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.033896075 RMS     0.004891556

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.039075301 RMS     0.002957561
 Search for a local minimum.
 Step number   3 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3
 DE= -9.94D-03 DEPred=-1.15D-02 R= 8.64D-01
 TightC=F SS=  1.41D+00  RLast= 3.61D-01 DXNew= 8.4853D-01 1.0819D+00
 Trust test= 8.64D-01 RLast= 3.61D-01 DXMaxT set to 8.49D-01
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00719   0.00757
     Eigenvalues ---    0.00817   0.00922   0.01082   0.01184   0.01377
     Eigenvalues ---    0.01432   0.01436   0.01581   0.01665   0.01697
     Eigenvalues ---    0.01838   0.01862   0.01868   0.01904   0.01919
     Eigenvalues ---    0.01933   0.02013   0.02118   0.02132   0.02161
     Eigenvalues ---    0.02276   0.02282   0.02288   0.03167   0.03286
     Eigenvalues ---    0.03793   0.03958   0.04028   0.04183   0.04765
     Eigenvalues ---    0.05237   0.05300   0.05320   0.05332   0.05366
     Eigenvalues ---    0.05493   0.05550   0.05555   0.05573   0.06439
     Eigenvalues ---    0.07730   0.09408   0.09424   0.09537   0.11278
     Eigenvalues ---    0.11593   0.11808   0.12448   0.12862   0.12886
     Eigenvalues ---    0.12985   0.15782   0.15991   0.15992   0.15994
     Eigenvalues ---    0.15995   0.15996   0.15997   0.15997   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16269   0.17227   0.19456   0.20926   0.22188
     Eigenvalues ---    0.22712   0.22764   0.22920   0.23061   0.23194
     Eigenvalues ---    0.23568   0.23680   0.23746   0.24769   0.24826
     Eigenvalues ---    0.24954   0.27351   0.27428   0.28012   0.31811
     Eigenvalues ---    0.31995   0.32107   0.33709   0.33716   0.33760
     Eigenvalues ---    0.33782   0.33843   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34088   0.34097   0.34109   0.34205   0.34238
     Eigenvalues ---    0.34254   0.34391   0.35699   0.35997   0.36195
     Eigenvalues ---    0.36316   0.36339   0.36358   0.39354   0.39727
     Eigenvalues ---    0.40096   0.42789   0.42851   0.43083   0.45243
     Eigenvalues ---    0.45402   0.45422   0.45567   0.45580   0.45619
     Eigenvalues ---    0.49415   0.49597   0.49711   0.52638   0.53787
     Eigenvalues ---    0.54384   0.54942   0.568851000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.00549099D-02 EMin= 2.29999952D-03
 Quartic linear search produced a step of  0.10699.
 Iteration  1 RMS(Cart)=  0.08359607 RMS(Int)=  0.00135639
 Iteration  2 RMS(Cart)=  0.00314208 RMS(Int)=  0.00030124
 Iteration  3 RMS(Cart)=  0.00000243 RMS(Int)=  0.00030124
 Iteration  4 RMS(Cart)=  0.00000609 RMS(Int)=  0.00030125
 New curvilinear step failed, DQL= 6.38D-09 SP=-2.42D-01.
 ITry= 1 IFail=1 DXMaxC= 2.90D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07605175 RMS(Int)=  0.00111808
 Iteration  2 RMS(Cart)=  0.00259814 RMS(Int)=  0.00025109
 Iteration  3 RMS(Cart)=  0.00000142 RMS(Int)=  0.00025109
 Iteration  4 RMS(Cart)=  0.00000514 RMS(Int)=  0.00025110
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00025110
 ITry= 2 IFail=0 DXMaxC= 2.65D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523  -0.00080   0.00000   0.00000   0.00000  -6.39523
    Y1       -5.00424  -0.00127   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00067   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641  -0.00056   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95290   0.00125   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348   0.00038   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00152   0.00000   0.00000   0.00000   9.87685
   Y15        0.52825  -0.00004   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240   0.00066   0.00000   0.00000   0.00000   4.60240
    R1        2.93911  -0.00042   0.00016  -0.00139  -0.00090   2.93821
    R2        2.06765   0.00052  -0.00021   0.00070   0.00025   2.06790
    R3        2.07358  -0.00066   0.00032  -0.00059  -0.00027   2.07331
    R4        2.07351   0.00014  -0.00011  -0.00006  -0.00003   2.07348
    R5        2.84299  -0.00159   0.00028  -0.00294  -0.00219   2.84079
    R6        2.07060  -0.00017   0.00007  -0.00017  -0.00008   2.07052
    R7        2.07446   0.00042  -0.00013   0.00060   0.00041   2.07487
    R8        2.61671   0.00048   0.00006   0.00101   0.00086   2.61757
    R9        2.64987  -0.00023  -0.00024  -0.00144  -0.00140   2.64847
   R10        2.66422  -0.00099   0.00020  -0.00046  -0.00021   2.66401
   R11        2.03199   0.00117  -0.00065   0.00064  -0.00007   2.03191
   R12        2.57956  -0.00050  -0.00046  -0.00251  -0.00251   2.57705
   R13        1.91843  -0.00040   0.00027   0.00006   0.00032   1.91875
   R14        2.53810   0.00334   0.00003   0.00517   0.00469   2.54279
   R15        2.03408  -0.00050  -0.00011  -0.00138  -0.00135   2.03273
   R16        3.68288   0.00094  -0.01399  -0.02671  -0.03796   3.64492
   R17        2.93779  -0.00041   0.00016  -0.00080  -0.00054   2.93725
   R18        2.07210  -0.00012   0.00001  -0.00024  -0.00034   2.07176
   R19        2.06827   0.00037  -0.00014   0.00040   0.00040   2.06867
   R20        2.07345   0.00011  -0.00008   0.00008  -0.00005   2.07340
   R21        2.84112  -0.00134   0.00018  -0.00047  -0.00042   2.84070
   R22        2.07049  -0.00006   0.00003  -0.00005  -0.00001   2.07047
   R23        2.07496   0.00021  -0.00009   0.00022   0.00010   2.07507
   R24        2.61608   0.00001   0.00001   0.00040   0.00031   2.61639
   R25        2.65070  -0.00004  -0.00015  -0.00004  -0.00022   2.65048
   R26        2.66447  -0.00264   0.00029  -0.00304  -0.00252   2.66195
   R27        2.03656   0.00056  -0.00020   0.00064   0.00038   2.03694
   R28        2.58254  -0.00047  -0.00031  -0.00080  -0.00112   2.58142
   R29        1.91816  -0.00039   0.00025   0.00001   0.00026   1.91842
   R30        2.54230   0.00145   0.00028   0.00303   0.00298   2.54528
   R31        2.03556  -0.00021  -0.00003  -0.00054  -0.00052   2.03504
   R32        3.78802  -0.00262  -0.00849  -0.03511  -0.04026   3.74776
   R33        2.91646  -0.00008  -0.00027  -0.00155  -0.00165   2.91480
   R34        2.07364  -0.00006   0.00003  -0.00004  -0.00009   2.07355
   R35        2.07426  -0.00021   0.00007  -0.00036  -0.00008   2.07418
   R36        2.06690   0.00030  -0.00012   0.00041   0.00016   2.06706
   R37        2.84737  -0.00125   0.00015  -0.00165  -0.00124   2.84613
   R38        2.07722   0.00025  -0.00003   0.00050   0.00042   2.07764
   R39        2.07734   0.00028  -0.00003   0.00056   0.00047   2.07781
   R40        2.62309  -0.00162   0.00048  -0.00028   0.00033   2.62342
   R41        2.65230  -0.00056  -0.00005  -0.00132  -0.00127   2.65103
   R42        2.67116  -0.00272   0.00063  -0.00221  -0.00124   2.66992
   R43        2.03376   0.00010  -0.00008   0.00004  -0.00004   2.03372
   R44        2.57518   0.00138  -0.00098  -0.00101  -0.00194   2.57324
   R45        1.91934  -0.00030   0.00023   0.00011   0.00033   1.91967
   R46        2.54230   0.00071   0.00051   0.00279   0.00302   2.54532
   R47        2.03846  -0.00001   0.00003   0.00010   0.00013   2.03859
   R48        3.71391  -0.00800  -0.01428  -0.08650  -0.09203   3.62187
   R49        1.85401  -0.00234   0.00084  -0.00099  -0.00006   1.85395
   R50        1.78182   0.03908  -0.01302   0.06430   0.04485   1.82667
   R51        3.84435   0.00368   0.01197   0.05484   0.06133   3.90568
    A1        1.91559  -0.00012  -0.00036  -0.00185  -0.00198   1.91361
    A2        1.94150  -0.00014   0.00030   0.00020   0.00046   1.94196
    A3        1.95276   0.00005   0.00019   0.00114   0.00108   1.95383
    A4        1.88639   0.00005  -0.00008  -0.00054  -0.00041   1.88598
    A5        1.87630   0.00006  -0.00004   0.00026   0.00022   1.87652
    A6        1.88891   0.00010  -0.00003   0.00078   0.00061   1.88952
    A7        1.96622  -0.00116   0.00060  -0.00163  -0.00051   1.96571
    A8        1.90851   0.00034  -0.00016   0.00171   0.00117   1.90967
    A9        1.91453   0.00045  -0.00003   0.00040   0.00030   1.91484
   A10        1.89125   0.00033   0.00040   0.00249   0.00255   1.89380
   A11        1.92162   0.00030  -0.00059  -0.00175  -0.00226   1.91936
   A12        1.85839  -0.00021  -0.00026  -0.00114  -0.00125   1.85715
   A13        2.30104  -0.00050   0.00060   0.00183   0.00198   2.30303
   A14        2.15774  -0.00135   0.00001  -0.00488  -0.00404   2.15370
   A15        1.82182   0.00185  -0.00056   0.00350   0.00249   1.82431
   A16        1.91132   0.00015   0.00014   0.00081   0.00102   1.91234
   A17        2.22561   0.00045  -0.00024   0.00159   0.00109   2.22671
   A18        2.14605  -0.00058   0.00011  -0.00220  -0.00197   2.14408
   A19        1.92062  -0.00219   0.00082  -0.00493  -0.00359   1.91703
   A20        2.18009   0.00105  -0.00034   0.00255   0.00194   2.18203
   A21        2.18233   0.00114  -0.00048   0.00240   0.00167   2.18400
   A22        1.90157   0.00197  -0.00045   0.00633   0.00517   1.90674
   A23        2.17348  -0.00116   0.00044  -0.00337  -0.00256   2.17093
   A24        2.20784  -0.00081   0.00001  -0.00292  -0.00258   2.20525
   A25        1.86934  -0.00180   0.00004  -0.00578  -0.00517   1.86417
   A26        2.11305   0.00156   0.00165   0.01203   0.01192   2.12497
   A27        2.28568   0.00015  -0.00171  -0.00727  -0.00771   2.27797
   A28        1.94024  -0.00020   0.00033   0.00012   0.00050   1.94074
   A29        1.91674  -0.00008  -0.00044  -0.00189  -0.00224   1.91450
   A30        1.95187   0.00003   0.00015   0.00082   0.00091   1.95278
   A31        1.88636   0.00008  -0.00009  -0.00023  -0.00033   1.88603
   A32        1.88839   0.00015   0.00011   0.00149   0.00157   1.88995
   A33        1.87795   0.00001  -0.00007  -0.00031  -0.00043   1.87752
   A34        1.96465  -0.00141   0.00045   0.00373   0.00336   1.96800
   A35        1.90663   0.00032  -0.00023  -0.00149  -0.00147   1.90516
   A36        1.91679   0.00054   0.00006   0.00040   0.00060   1.91739
   A37        1.89337   0.00030   0.00010  -0.00151  -0.00114   1.89223
   A38        1.92143   0.00050  -0.00035  -0.00086  -0.00101   1.92042
   A39        1.85768  -0.00019  -0.00006  -0.00054  -0.00060   1.85709
   A40        2.30109  -0.00144  -0.00002  -0.00414  -0.00383   2.29726
   A41        2.15767  -0.00020   0.00050   0.00219   0.00242   2.16009
   A42        1.82158   0.00162  -0.00047   0.00219   0.00162   1.82320
   A43        1.91722  -0.00041   0.00029   0.00074   0.00079   1.91802
   A44        2.22150   0.00036  -0.00144  -0.00348  -0.00474   2.21676
   A45        2.14433   0.00008   0.00122   0.00325   0.00397   2.14830
   A46        1.91698  -0.00207   0.00063  -0.00377  -0.00281   1.91417
   A47        2.18006   0.00109  -0.00034   0.00207   0.00154   2.18160
   A48        2.18593   0.00099  -0.00029   0.00168   0.00125   2.18718
   A49        1.90699   0.00098  -0.00025   0.00337   0.00274   1.90972
   A50        2.17166  -0.00056   0.00020  -0.00183  -0.00141   2.17025
   A51        2.20425  -0.00042   0.00005  -0.00155  -0.00132   2.20293
   A52        1.86193  -0.00013  -0.00020  -0.00249  -0.00232   1.85961
   A53        2.13982  -0.00227   0.00048  -0.00638  -0.00534   2.13449
   A54        2.27762   0.00234  -0.00032   0.00845   0.00721   2.28483
   A55        1.94727   0.00013   0.00019   0.00122   0.00133   1.94860
   A56        1.94636   0.00022   0.00021   0.00185   0.00177   1.94813
   A57        1.91619  -0.00020  -0.00024  -0.00175  -0.00178   1.91441
   A58        1.89945  -0.00016   0.00011  -0.00016  -0.00009   1.89936
   A59        1.87594   0.00001  -0.00013  -0.00065  -0.00059   1.87535
   A60        1.87591  -0.00001  -0.00016  -0.00066  -0.00080   1.87511
   A61        1.98204  -0.00197   0.00131   0.00043   0.00193   1.98397
   A62        1.90744   0.00077  -0.00005   0.00100   0.00090   1.90834
   A63        1.90488   0.00066  -0.00016   0.00255   0.00194   1.90683
   A64        1.90490   0.00052  -0.00052  -0.00174  -0.00215   1.90275
   A65        1.90479   0.00046  -0.00060  -0.00161  -0.00211   1.90268
   A66        1.85554  -0.00034  -0.00007  -0.00071  -0.00069   1.85485
   A67        2.31025  -0.00103   0.00154   0.00546   0.00664   2.31688
   A68        2.14622   0.00072  -0.00163  -0.00629  -0.00745   2.13877
   A69        1.82670   0.00032   0.00009   0.00082   0.00080   1.82751
   A70        1.90371   0.00186  -0.00081   0.00205   0.00102   1.90473
   A71        2.24360  -0.00057   0.00036   0.00041   0.00070   2.24430
   A72        2.13564  -0.00130   0.00044  -0.00261  -0.00191   2.13373
   A73        1.91952  -0.00163   0.00071  -0.00225  -0.00129   1.91822
   A74        2.18728   0.00037  -0.00026  -0.00077  -0.00097   2.18631
   A75        2.17637   0.00126  -0.00045   0.00302   0.00226   2.17863
   A76        1.90330   0.00081  -0.00051   0.00302   0.00226   1.90556
   A77        2.16569  -0.00004  -0.00008  -0.00082  -0.00085   2.16484
   A78        2.21417  -0.00077   0.00059  -0.00220  -0.00142   2.21275
   A79        1.87155  -0.00136   0.00052  -0.00362  -0.00279   1.86876
   A80        2.14883   0.01051   0.00589   0.05903   0.05922   2.20805
   A81        2.26131  -0.00911  -0.00634  -0.05446  -0.05564   2.20567
   A82        1.89802   0.00433  -0.00344   0.01436   0.00879   1.90681
   A83        2.21335  -0.00691  -0.00290  -0.04093  -0.04042   2.17293
   A84        2.14645   0.00304   0.00763   0.04100   0.04386   2.19030
   A85        1.91762   0.00485   0.00281   0.04076   0.03825   1.95587
   A86        1.73328  -0.00248  -0.00283  -0.01979  -0.01968   1.71360
   A87        1.81077  -0.00469  -0.00339  -0.03785  -0.03733   1.77344
   A88        1.73967  -0.00248  -0.00139  -0.00756  -0.00759   1.73208
   A89        1.77522  -0.00481  -0.00491  -0.05369  -0.05201   1.72321
   A90        2.45655   0.01071   0.00987   0.08786   0.08874   2.54530
    D1        3.11916  -0.00005   0.00040   0.00197   0.00221   3.12137
    D2        1.01509   0.00006  -0.00038  -0.00130  -0.00150   1.01359
    D3       -1.01688  -0.00013   0.00004  -0.00114  -0.00084  -1.01772
    D4        1.03235   0.00005   0.00054   0.00372   0.00372   1.03607
    D5       -1.07171   0.00016  -0.00024   0.00045   0.00001  -1.07170
    D6       -3.10369  -0.00003   0.00018   0.00061   0.00067  -3.10302
    D7       -1.08267  -0.00002   0.00024   0.00179   0.00185  -1.08081
    D8        3.09645   0.00010  -0.00055  -0.00148  -0.00185   3.09460
    D9        1.06447  -0.00010  -0.00012  -0.00132  -0.00119   1.06328
   D10       -1.81448   0.00018  -0.00040  -0.00112  -0.00127  -1.81575
   D11        1.23730   0.00027   0.00050   0.00665   0.00666   1.24396
   D12        0.29946   0.00009   0.00004   0.00171   0.00163   0.30109
   D13       -2.93195   0.00018   0.00095   0.00948   0.00956  -2.92238
   D14        2.32553   0.00019  -0.00036   0.00080   0.00035   2.32588
   D15       -0.90587   0.00028   0.00054   0.00857   0.00828  -0.89760
   D16        3.05305  -0.00056   0.00065   0.00219   0.00268   3.05572
   D17       -0.10952   0.00030   0.00107   0.01254   0.01241  -0.09711
   D18       -0.01137  -0.00053  -0.00014  -0.00416  -0.00390  -0.01527
   D19        3.10924   0.00033   0.00028   0.00619   0.00584   3.11508
   D20       -3.06850   0.00026  -0.00072  -0.00380  -0.00416  -3.07266
   D21        0.09072   0.00004  -0.00058  -0.00537  -0.00541   0.08530
   D22        0.00406   0.00026   0.00002   0.00222   0.00200   0.00605
   D23       -3.11991   0.00005   0.00017   0.00065   0.00075  -3.11916
   D24        0.01482   0.00058   0.00021   0.00459   0.00437   0.01919
   D25       -2.96013   0.00103   0.00054   0.01121   0.01063  -2.94950
   D26       -3.10694  -0.00025  -0.00018  -0.00524  -0.00486  -3.11181
   D27        0.20130   0.00021   0.00015   0.00137   0.00140   0.20269
   D28        0.00510   0.00010   0.00011   0.00062   0.00071   0.00581
   D29       -3.11175  -0.00023   0.00015  -0.00098  -0.00073  -3.11249
   D30        3.12905   0.00032  -0.00004   0.00219   0.00196   3.13101
   D31        0.01219  -0.00002   0.00001   0.00059   0.00052   0.01271
   D32       -0.01199  -0.00042  -0.00019  -0.00316  -0.00307  -0.01506
   D33        2.94033  -0.00078  -0.00009  -0.00809  -0.00745   2.93287
   D34        3.10425  -0.00008  -0.00023  -0.00152  -0.00159   3.10267
   D35       -0.22662  -0.00045  -0.00013  -0.00645  -0.00597  -0.23258
   D36        1.57465  -0.00263  -0.00375  -0.07613  -0.07230   1.50235
   D37       -2.89501  -0.00512  -0.00564  -0.08204  -0.07952  -2.97454
   D38       -0.31203   0.00313   0.00225  -0.01348  -0.00963  -0.32167
   D39       -1.35543  -0.00190  -0.00365  -0.06867  -0.06543  -1.42086
   D40        0.45809  -0.00439  -0.00555  -0.07457  -0.07265   0.38544
   D41        3.04107   0.00387   0.00234  -0.00601  -0.00277   3.03831
   D42       -1.03639   0.00006  -0.00036  -0.00095  -0.00129  -1.03768
   D43        1.06803  -0.00025  -0.00010  -0.00147  -0.00157   1.06647
   D44        3.09936   0.00002  -0.00026  -0.00275  -0.00279   3.09657
   D45       -3.12310   0.00013  -0.00017   0.00049   0.00026  -3.12285
   D46       -1.01868  -0.00018   0.00010  -0.00002  -0.00002  -1.01870
   D47        1.01264   0.00009  -0.00007  -0.00131  -0.00124   1.01140
   D48        1.07646   0.00015   0.00011   0.00161   0.00170   1.07816
   D49       -3.10231  -0.00017   0.00037   0.00110   0.00143  -3.10088
   D50       -1.07098   0.00010   0.00020  -0.00018   0.00021  -1.07077
   D51        1.75311  -0.00060  -0.00057  -0.01443  -0.01365   1.73946
   D52       -1.29401  -0.00038  -0.00069  -0.01846  -0.01733  -1.31134
   D53       -0.35891  -0.00032  -0.00064  -0.01391  -0.01316  -0.37207
   D54        2.87716  -0.00010  -0.00076  -0.01794  -0.01684   2.86031
   D55       -2.38523  -0.00054  -0.00043  -0.01192  -0.01124  -2.39647
   D56        0.85083  -0.00032  -0.00055  -0.01595  -0.01493   0.83591
   D57       -3.05162   0.00087  -0.00012  -0.00666  -0.00591  -3.05753
   D58        0.10698  -0.00093  -0.00297  -0.03950  -0.03839   0.06860
   D59        0.00880   0.00063   0.00003  -0.00312  -0.00265   0.00615
   D60       -3.11579  -0.00116  -0.00283  -0.03596  -0.03513   3.13227
   D61        3.06676  -0.00068   0.00009   0.00530   0.00473   3.07149
   D62       -0.09629  -0.00028   0.00023   0.00416   0.00393  -0.09236
   D63       -0.00222  -0.00039  -0.00001   0.00251   0.00217  -0.00005
   D64        3.11791   0.00002   0.00013   0.00138   0.00137   3.11928
   D65       -0.01231  -0.00064  -0.00003   0.00269   0.00224  -0.01006
   D66        3.04464  -0.00113  -0.00059  -0.00142  -0.00212   3.04252
   D67        3.11318   0.00106   0.00259   0.03372   0.03310  -3.13691
   D68       -0.11307   0.00058   0.00204   0.02961   0.02873  -0.08433
   D69       -0.00546   0.00000  -0.00001  -0.00095  -0.00087  -0.00632
   D70        3.11176   0.00046   0.00011  -0.00131  -0.00097   3.11079
   D71       -3.12550  -0.00041  -0.00015   0.00019  -0.00007  -3.12557
   D72       -0.00829   0.00006  -0.00003  -0.00018  -0.00017  -0.00846
   D73        0.01068   0.00040   0.00002  -0.00102  -0.00080   0.00987
   D74       -3.03711   0.00126   0.00059   0.00461   0.00499  -3.03212
   D75       -3.10597  -0.00007  -0.00010  -0.00064  -0.00070  -3.10666
   D76        0.12943   0.00079   0.00047   0.00498   0.00509   0.13452
   D77       -1.11068   0.00294   0.00403   0.06757   0.06561  -1.04507
   D78       -2.91985   0.00541   0.00692   0.08164   0.08061  -2.83924
   D79        0.79963  -0.00282  -0.00097   0.01488   0.01194   0.81157
   D80        1.92420   0.00211   0.00335   0.06152   0.05933   1.98353
   D81        0.11504   0.00458   0.00624   0.07559   0.07432   0.18935
   D82       -2.44867  -0.00365  -0.00165   0.00883   0.00566  -2.44302
   D83       -1.06034   0.00002  -0.00012  -0.00166  -0.00145  -1.06179
   D84        3.09150   0.00014  -0.00032  -0.00044  -0.00066   3.09084
   D85        1.06899  -0.00025  -0.00012  -0.00157  -0.00143   1.06756
   D86        1.06782   0.00007   0.00030   0.00032   0.00065   1.06847
   D87       -1.06353   0.00019   0.00011   0.00153   0.00144  -1.06210
   D88       -3.08604  -0.00020   0.00031   0.00041   0.00067  -3.08537
   D89       -3.13815   0.00006   0.00007  -0.00047  -0.00040  -3.13855
   D90        1.01368   0.00018  -0.00012   0.00074   0.00039   1.01407
   D91       -1.00883  -0.00021   0.00008  -0.00039  -0.00037  -1.00920
   D92        0.03176  -0.00011   0.00009   0.00299   0.00266   0.03441
   D93       -3.11498  -0.00028  -0.00042  -0.00001  -0.00069  -3.11567
   D94        2.16451  -0.00009   0.00054   0.00329   0.00355   2.16806
   D95       -0.98222  -0.00025   0.00004   0.00030   0.00020  -0.98202
   D96       -2.09762   0.00005  -0.00016   0.00059   0.00039  -2.09723
   D97        1.03883  -0.00012  -0.00067  -0.00241  -0.00296   1.03587
   D98        3.13338  -0.00031  -0.00046   0.00073   0.00000   3.13338
   D99        0.01543   0.00016   0.00042   0.00810   0.00785   0.02328
   D100      -0.00376  -0.00016  -0.00002   0.00335   0.00294  -0.00081
   D101      -3.12170   0.00031   0.00086   0.01072   0.01079  -3.11091
   D102      -3.13548   0.00029   0.00044  -0.00044   0.00018  -3.13530
   D103      -0.00016   0.00007   0.00009  -0.00029  -0.00005  -0.00021
   D104       0.00219   0.00016   0.00006  -0.00271  -0.00234  -0.00015
   D105       3.13751  -0.00006  -0.00029  -0.00256  -0.00257   3.13493
   D106       0.00406   0.00010  -0.00002  -0.00288  -0.00256   0.00150
   D107       3.09189   0.00041   0.00092   0.01187   0.01260   3.10449
   D108       3.12375  -0.00033  -0.00083  -0.00966  -0.00977   3.11398
   D109      -0.07160  -0.00002   0.00010   0.00509   0.00538  -0.06622
   D110       0.00029  -0.00010  -0.00007   0.00100   0.00082   0.00111
   D111       3.13479  -0.00024  -0.00038   0.00018  -0.00009   3.13471
   D112      -3.13508   0.00012   0.00028   0.00088   0.00107  -3.13401
   D113      -0.00057  -0.00003  -0.00003   0.00005   0.00016  -0.00041
   D114      -0.00263   0.00000   0.00005   0.00113   0.00104  -0.00158
   D115      -3.08581  -0.00117  -0.00161  -0.01978  -0.01883  -3.10464
   D116      -3.13688   0.00015   0.00037   0.00198   0.00198  -3.13490
   D117       0.06312  -0.00103  -0.00129  -0.01893  -0.01790   0.04522
   D118      -1.04605  -0.00318  -0.00322  -0.05689  -0.05427  -1.10032
   D119       0.91170   0.00065  -0.00138  -0.02116  -0.02110   0.89060
   D120       3.04601  -0.00170  -0.00288  -0.04696  -0.04520   3.00080
   D121       2.02892  -0.00232  -0.00161  -0.03568  -0.03349   1.99544
   D122      -2.29651   0.00150   0.00023   0.00005  -0.00031  -2.29682
   D123      -0.16220  -0.00085  -0.00127  -0.02574  -0.02442  -0.18663
   D124      -1.56080   0.00039  -0.00048  -0.00388  -0.00330  -1.56409
   D125       2.73121  -0.00154  -0.00039  -0.01593  -0.01585   2.71536
   D126       0.60766  -0.00006  -0.00027  -0.00546  -0.00483   0.60282
   D127       1.31309   0.00348   0.00508   0.07355   0.07201   1.38510
   D128      -0.67809   0.00155   0.00517   0.06150   0.05946  -0.61863
   D129      -2.80165   0.00303   0.00529   0.07197   0.07048  -2.73117
         Item               Value     Threshold  Converged?
 Maximum Force            0.039075     0.000450     NO 
 RMS     Force            0.003002     0.000300     NO 
 Maximum Displacement     0.264961     0.001800     NO 
 RMS     Displacement     0.075677     0.001200     NO 
 Predicted change in Energy=-5.770551D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384208   -2.648130    3.075850
      2          6           0       -2.852125   -3.396042    1.820853
      3          6           0       -1.633425   -2.742393    1.231467
      4          6           0       -1.458690   -1.952002    0.107453
      5          7           0       -0.372581   -2.767609    1.842914
      6          6           0        0.508030   -2.019483    1.118649
      7          7           0       -0.126329   -1.494451    0.054440
      8          6           0       -2.046017    4.208496    2.700645
      9          6           0       -2.065081    4.301050    1.149194
     10          6           0       -1.039777    3.413155    0.501034
     11          6           0       -1.145264    2.165113   -0.089053
     12          7           0        0.333372    3.697784    0.475404
     13          6           0        1.007189    2.660984   -0.105154
     14          7           0        0.132253    1.699170   -0.456645
     15          6           0        5.226603    0.279537    2.435484
     16          6           0        5.569207   -0.158179    0.996675
     17          6           0        4.368329   -0.259994    0.093412
     18          6           0        3.017843   -0.004605    0.288875
     19          7           0        4.463012   -0.671635   -1.244354
     20          6           0        3.229248   -0.662965   -1.820534
     21          7           0        2.319795   -0.258867   -0.912897
     22          1           0       -4.280290   -3.151440    3.451592
     23          1           0       -3.651318   -1.611021    2.837547
     24          1           0       -2.647283   -2.635292    3.888689
     25          1           0       -3.635388   -3.425841    1.055276
     26          1           0       -2.630225   -4.440085    2.078309
     27          1           0       -2.189967   -1.706228   -0.641530
     28          1           0       -0.145949   -3.279360    2.690088
     29          1           0        1.548542   -1.899664    1.363704
     30          1           0       -2.241574    3.184210    3.039068
     31          1           0       -2.821882    4.857944    3.118495
     32          1           0       -1.083873    4.531112    3.117821
     33          1           0       -3.056008    4.009563    0.783758
     34          1           0       -1.912936    5.342383    0.835741
     35          1           0       -2.047142    1.596459   -0.247567
     36          1           0        0.756914    4.554426    0.818013
     37          1           0        2.071247    2.644377   -0.270099
     38          1           0        4.759788    1.272345    2.456208
     39          1           0        4.556605   -0.437214    2.927534
     40          1           0        6.142029    0.335001    3.031641
     41          1           0        6.080454   -1.131133    1.024080
     42          1           0        6.285210    0.554008    0.561828
     43          1           0        2.524466    0.357853    1.173976
     44          1           0        5.322837   -0.932358   -1.718341
     45          1           0        3.040482   -0.934315   -2.847417
     46          8           0       -1.110385   -0.162554   -2.563620
     47          1           0       -1.123787   -0.729507   -3.364168
     48          1           0       -1.977706    0.248763   -2.449805
     49         27           0        0.427235   -0.122483   -1.183125
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554832   0.000000
     3  C    2.544774   1.503284   0.000000
     4  C    3.606050   2.638684   1.385156   0.000000
     5  N    3.256425   2.558037   1.401510   2.203786   0.000000
     6  C    4.401745   3.698466   2.262998   2.212478   1.363719
     7  N    4.590607   3.763805   2.283438   1.409734   2.209119
     8  C    6.996060   7.697587   7.116430   6.709794   7.225104
     9  C    7.330976   7.766324   7.057138   6.368171   7.301489
    10  C    6.990366   7.168800   6.227096   5.395860   6.359845
    11  C    6.180355   6.122708   5.105457   4.133702   5.353623
    12  N    7.800856   7.891767   6.776120   5.938599   6.646033
    13  C    7.588798   7.435817   6.160835   5.235017   5.930291
    14  N    6.613852   6.328878   5.069006   4.022482   5.049251
    15  C    9.117421   8.896825   7.592213   7.422441   6.402116
    16  C    9.522944   9.059904   7.655795   7.307520   6.544470
    17  C    8.642914   8.059392   6.593825   6.067721   5.641375
    18  C    7.466037   6.950203   5.478892   4.885142   4.641573
    19  N    9.173307   8.386245   6.898135   6.207517   6.107969
    20  C    8.464825   7.596875   6.106089   5.230250   5.551896
    21  N    7.358962   6.638072   5.137523   4.264360   4.597517
    22  H    1.094287   2.181466   3.478817   4.536887   4.243272
    23  H    1.097147   2.204240   2.816272   3.518139   3.616228
    24  H    1.097239   2.212837   2.846087   4.022113   3.062184
    25  H    2.179597   1.095671   2.122734   2.794385   3.420461
    26  H    2.185104   1.097975   2.143107   3.383389   2.819493
    27  H    4.016504   3.058963   2.211672   1.075243   3.256053
    28  H    3.321685   2.844745   2.151394   3.186718   1.015360
    29  H    5.274815   4.670546   3.294328   3.259501   2.161871
    30  H    5.943329   6.719862   6.225906   5.965564   6.352013
    31  H    7.527230   8.355422   7.920760   7.569679   8.110194
    32  H    7.538888   8.224878   7.534204   7.157764   7.443296
    33  H    7.048850   7.480650   6.914702   6.208791   7.365640
    34  H    8.427991   8.843788   8.099280   7.344713   8.316192
    35  H    5.554222   5.463646   4.602645   3.614401   5.120484
    36  H    8.609502   8.788674   7.689488   6.909949   7.479196
    37  H    8.304697   8.068353   6.707949   5.807727   6.302912
    38  H    9.059733   8.952024   7.647960   7.387999   6.560379
    39  H    8.244190   8.054110   6.819602   6.814045   5.559138
    40  H    9.982496   9.812314   8.553869   8.458853   7.312962
    41  H    9.802595   9.249629   7.883089   7.638895   6.707474
    42  H   10.491504  10.033889   8.603456   8.151965   7.549868
    43  H    6.896774   6.589226   5.186799   4.726355   4.313800
    44  H   10.086664   9.242599   7.769632   7.096640   6.963366
    45  H    8.904993   7.910477   6.461567   5.478091   6.083516
    46  O    6.569017   5.719502   4.618639   3.233894   5.171867
    47  H    7.089742   6.081283   5.042945   3.695782   5.641974
    48  H    6.395553   5.682229   4.755766   3.413549   5.486562
    49  Co   6.248589   5.522162   4.115884   2.927361   4.097964
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.345589   0.000000
     8  C    6.914737   6.573523   0.000000
     9  C    6.824293   6.208469   1.554326   0.000000
    10  C    5.682491   5.011829   2.546247   1.503235   0.000000
    11  C    4.658623   3.801478   3.573399   2.634681   1.384535
    12  N    5.755989   5.229517   3.297577   2.563298   1.402572
    13  C    4.863499   4.310218   4.425988   3.701627   2.263469
    14  N    4.056000   3.244579   4.583673   3.765206   2.286602
    15  C    5.411512   6.121297   8.270310   8.425898   7.268368
    16  C    5.393963   5.925585   8.942204   8.842530   7.528529
    17  C    4.364495   4.661260   8.240686   7.956542   6.550251
    18  C    3.323765   3.487179   7.014951   6.716764   5.309460
    19  N    4.800245   4.840035   9.041358   8.548255   7.071957
    20  C    4.228943   3.932784   8.485317   7.841597   6.342634
    21  N    3.241826   2.906188   7.216324   6.653735   5.173941
    22  H    5.445361   5.616195   7.728166   8.108501   7.893074
    23  H    4.519030   4.492752   6.038420   6.349746   6.125503
    24  H    4.243624   4.728445   6.972116   7.480417   7.116460
    25  H    4.376046   4.128612   7.969720   7.885400   7.335956
    26  H    4.077856   4.363748   8.690601   8.808523   8.166437
    27  H    3.236595   2.188110   6.795206   6.269744   5.369960
    28  H    2.117640   3.183225   7.725177   7.969946   7.097932
    29  H    1.075673   2.164153   7.212343   7.180052   5.972407
    30  H    6.190860   5.939035   1.096327   2.202296   2.817508
    31  H    7.898525   7.550322   1.094690   2.181978   3.480577
    32  H    7.031439   6.827050   1.097196   2.211603   2.845935
    33  H    7.011699   6.277667   2.175801   1.095648   2.121514
    34  H    7.754881   7.109480   2.186613   1.098078   2.143912
    35  H    4.633626   3.651638   3.938869   3.044023   2.208070
    36  H    6.585484   6.160526   3.394171   2.852636   2.151993
    37  H    5.111150   4.697293   5.312593   4.676340   3.296078
    38  H    5.540996   6.107191   7.416180   7.580249   6.483882
    39  H    4.708141   5.594845   8.076430   8.334289   7.213372
    40  H    6.398834   7.176555   9.064085   9.307514   8.213242
    41  H    5.643582   6.292563   9.867220   9.791527   8.462967
    42  H    6.348914   6.749923   9.345543   9.171296   7.863450
    43  H    3.117819   3.422148   6.168264   6.050897   4.742525
    44  H    5.693217   5.757787  10.012783   9.496980   8.018227
    45  H    4.829138   4.331653   9.116028   8.333589   6.838211
    46  O    4.430187   3.097831   6.906081   5.883892   4.709859
    47  H    4.941914   3.642381   7.875045   6.823706   5.666435
    48  H    4.904864   3.568983   6.497022   5.420467   4.427250
    49  Co   2.983840   1.928807   6.321236   5.587396   4.182015
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.203192   0.000000
    13  C    2.208891   1.366027   0.000000
    14  N    1.408644   2.214412   1.346902   0.000000
    15  C    7.108401   6.282518   5.470794   6.027616   0.000000
    16  C    7.187532   6.523354   5.474826   5.926411   1.542447
    17  C    6.026122   5.664874   4.457444   4.699492   2.552063
    18  C    4.709773   4.576992   3.362046   3.432969   3.093103
    19  N    6.390197   6.253264   4.934252   4.999667   3.876726
    20  C    5.489300   5.716079   4.350714   4.126894   4.794937
    21  N    4.308251   4.639864   3.301653   2.971096   4.466661
    22  H    7.115496   8.778123   8.625088   7.633693  10.158006
    23  H    5.394857   7.045629   6.972174   6.010364   9.085887
    24  H    6.412674   7.787341   7.573407   6.737604   8.520922
    25  H    6.226474   8.175166   7.742710   6.538101   9.704106
    26  H    7.108530   8.807787   8.271848   7.193589   9.172357
    27  H    4.047705   6.067795   5.438938   4.125970   8.271444
    28  H    6.193912   7.335879   6.665643   5.896193   6.449409
    29  H    5.088173   5.796304   4.821838   4.274477   4.407466
    30  H    3.467794   3.669670   4.551303   4.478885   8.035863
    31  H    4.511180   4.276392   5.466290   5.611274   9.284741
    32  H    3.985694   3.112135   4.272878   4.719710   7.639606
    33  H    2.795485   3.417629   4.372459   4.128139   9.232710
    34  H    3.397000   2.807214   4.074594   4.373335   8.897449
    35  H    1.077905   3.256548   3.237659   2.191809   7.863867
    36  H    3.185885   1.015186   2.121319   3.188642   6.392887
    37  H    3.257056   2.164636   1.076894   2.165158   4.782146
    38  H    6.491920   5.422130   4.750883   5.484612   1.097275
    39  H    6.955805   6.398973   5.603069   5.965877   1.097607
    40  H    8.135889   7.182142   6.451067   7.081420   1.093840
    41  H    8.019682   7.526515   6.433766   6.751611   2.170509
    42  H    7.630940   6.731654   5.722038   6.340943   2.169463
    43  H    4.281162   4.055125   3.040184   3.190726   2.983133
    44  H    7.354267   7.151607   5.842884   5.954744   4.328072
    45  H    5.893683   6.310778   4.957869   4.594434   5.844792
    46  O    3.397459   5.120772   4.301225   3.074005   8.083557
    47  H    4.371003   6.038752   5.163106   3.991215   8.659190
    48  H    3.152540   5.078748   4.497311   3.244734   8.704543
    49  Co   2.983763   4.165809   3.040733   1.983231   6.024108
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506107   0.000000
    18  C    2.652174   1.388251   0.000000
    19  N    2.551375   1.402865   2.210030   0.000000
    20  C    3.696874   2.263422   2.219850   1.361701   0.000000
    21  N    3.770316   2.282356   1.412860   2.207628   1.346925
    22  H   10.582949   9.717841   8.553834  10.229695   9.506891
    23  H    9.514076   8.583140   7.318060   9.131632   8.362937
    24  H    9.055967   8.322558   7.209218   8.986677   8.427272
    25  H    9.767580   8.660673   7.520486   8.857654   7.938955
    26  H    9.313180   8.390037   7.401096   8.692256   7.987555
    27  H    8.079910   6.755958   5.557198   6.759875   5.643256
    28  H    6.728478   6.019800   5.147759   6.597165   6.211537
    29  H    4.396956   3.500479   2.627803   4.099287   3.807041
    30  H    8.737919   8.014377   6.737475   8.841194   8.267187
    31  H   10.003698   9.329713   8.108854  10.133132   9.565073
    32  H    8.411432   7.863094   6.737933   8.767273   8.364735
    33  H    9.581740   8.592233   7.297268   9.086392   8.253442
    34  H    9.287871   8.449377   7.293965   9.008214   8.340387
    35  H    7.914270   6.687373   5.339030   6.965625   5.951430
    36  H    6.737858   6.061848   5.116302   6.730545   6.347876
    37  H    4.657764   3.720766   2.868031   4.203052   3.831883
    38  H    2.198134   2.843256   3.059789   4.190619   4.937458
    39  H    2.198053   2.845892   3.085038   4.179517   4.935279
    40  H    2.170816   3.483278   4.171168   4.702824   5.746636
    41  H    1.099438   2.134572   3.345023   2.823659   4.054674
    42  H    1.099529   2.134584   3.325995   2.843396   4.061474
    43  H    3.093246   2.224676   1.076197   3.265903   3.241276
    44  H    2.833965   2.155367   3.194157   1.015844   2.113322
    45  H    4.666249   3.296416   3.271268   2.159260   1.078774
    46  O    7.569192   6.089796   5.020352   5.749990   4.431141
    47  H    8.008715   6.506814   5.569856   5.975724   4.619107
    48  H    8.306607   6.855578   5.702637   6.616879   5.323496
    49  Co   5.585040   4.144958   2.981933   4.073427   2.923985
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.424776   0.000000
    23  H    7.179717   1.773568   0.000000
    24  H    7.305784   1.767534   1.778235   0.000000
    25  H    7.026210   2.496702   2.543681   3.103151   0.000000
    26  H    7.136707   2.503842   3.102043   2.556373   1.756599
    27  H    4.744096   4.817856   3.774730   4.647063   2.815220
    28  H    5.308933   4.205833   3.884934   2.847480   3.856197
    29  H    2.910319   6.316764   5.412400   4.951934   5.412714
    30  H    6.948301   6.668358   5.002223   5.895173   7.040663
    31  H    8.298838   8.147892   6.527972   7.534738   8.575533
    32  H    7.125696   8.327670   6.663042   7.375354   8.606824
    33  H    7.070883   7.739261   6.013602   7.345867   7.462884
    34  H    7.235174   9.197394   7.441709   8.573393   8.938501
    35  H    4.791141   6.419756   4.730670   5.947815   5.426180
    36  H    5.348498   9.575464   7.843709   8.526996   9.112259
    37  H    2.983922   9.369338   7.779050   8.211878   8.436222
    38  H    4.432724  10.113539   8.899771   8.496254   9.721859
    39  H    4.447925   9.259178   8.291920   7.592850   8.918856
    40  H    5.524630  10.998016   9.986708   9.317144  10.660574
    41  H    4.319177  10.831411   9.910920   9.308161   9.983198
    42  H    4.308143  11.563342  10.421173  10.051322  10.700512
    43  H    2.185697   7.987951   6.692103   6.563198   7.230092
    44  H    3.181288  11.129806  10.087227   9.892501   9.703618
    45  H    2.172093   9.908928   8.806641   8.978815   8.124405
    46  O    3.807926   7.427281   6.142231   7.078756   5.488269
    47  H    4.253056   7.892011   6.754757   7.652254   5.754115
    48  H    4.592199   7.189559   5.849433   6.995901   5.341931
    49  Co   1.916613   7.267459   5.917444   6.441286   5.694517
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.881408   0.000000
    28  H    2.809481   4.213364   0.000000
    29  H    4.942316   4.246743   2.556199   0.000000
    30  H    7.694412   6.120936   6.803762   6.558781   0.000000
    31  H    9.357994   7.591144   8.576705   8.236818   1.773260
    32  H    9.162650   7.366178   7.878206   7.166689   1.777812
    33  H    8.558838   5.954137   8.076567   7.513800   2.535929
    34  H    9.887120   7.207080   8.994181   8.044117   3.101671
    35  H    6.495348   3.329166   6.001497   5.267639   3.655234
    36  H    9.693414   7.071786   8.104815   6.525315   3.975110
    37  H    8.820910   6.101120   6.983504   4.857040   5.462822
    38  H    9.348099   8.171106   6.696191   4.644062   7.281073
    39  H    8.270108   7.737238   5.499835   3.692258   7.703401
    40  H   10.033082   9.331718   7.260780   5.373627   8.854538
    41  H    9.377446   8.456054   6.794009   4.609144   9.588457
    42  H   10.330811   8.853551   7.783573   5.394399   9.260709
    43  H    7.099919   5.457322   4.760150   2.466740   5.846537
    44  H    9.485246   7.628933   7.406098   4.967895   9.838668
    45  H    8.289156   5.728820   6.805625   4.570702   8.917010
    46  O    6.492664   2.691255   6.184340   5.050873   6.623483
    47  H    6.757092   3.082771   6.641681   5.555482   7.587362
    48  H    6.550946   2.671498   6.497807   5.620767   6.230105
    49  Co   6.215038   3.106657   5.029532   3.301823   5.990298
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768472   0.000000
    33  H    2.495107   3.099867   0.000000
    34  H    2.504361   2.559959   1.756623   0.000000
    35  H    4.750567   4.567922   2.811497   3.901733   0.000000
    36  H    4.265222   2.945871   3.851808   2.783755   4.212809
    37  H    6.350209   4.999255   5.409537   4.937189   4.249678
    38  H    8.412899   6.723516   8.448439   7.982253   7.331422
    39  H    9.083900   7.519008   9.073119   8.923806   7.604379
    40  H   10.040730   8.356342  10.156736   9.735416   8.911061
    41  H   10.931935   9.368690  10.486155  10.287670   8.666872
    42  H   10.392282   8.755218   9.962353   9.498061   8.436226
    43  H    7.253648   5.849337   6.680490   6.682101   4.945152
    44  H   11.102208   9.709989  10.044308   9.912221   7.929356
    45  H   10.173970   9.081038   8.648384   8.803348   6.248836
    46  O    7.773097   7.369529   5.691831   6.519515   3.055444
    47  H    8.725139   8.348166   6.587682   7.424947   3.996986
    48  H    7.277579   7.080672   5.075656   6.061681   2.582820
    49  Co   7.339301   6.514409   5.751123   6.278294   3.154770
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.561200   0.000000
    38  H    5.429433   4.067367   0.000000
    39  H    6.618474   5.089014   1.784944   0.000000
    40  H    7.190491   5.727650   1.766445   1.766557   0.000000
    41  H    7.791541   5.657130   3.093841   2.535108   2.486693
    42  H    6.828692   4.776948   2.536059   3.093083   2.483635
    43  H    4.567513   2.742071   2.734425   2.799409   4.066720
    44  H    7.575324   5.046115   4.754429   4.734599   4.983934
    45  H    6.984005   4.515420   5.996148   5.991309   6.767132
    46  O    6.096896   4.823057   7.855987   7.895757   9.173441
    47  H    6.996257   5.582526   8.514730   8.481615   9.738153
    48  H    6.057682   5.184989   8.397054   8.490204   9.797132
    49  Co   5.097717   3.345430   5.827633   5.835089   7.115646
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759347   0.000000
    43  H    3.858056   3.815285   0.000000
    44  H    2.852081   2.886973   4.226230   0.000000
    45  H    4.926323   4.936225   4.255299   2.546363   0.000000
    46  O    8.094313   8.060813   5.239521   6.534022   4.231531
    47  H    8.445064   8.482575   5.923415   6.656490   4.201204
    48  H    8.882902   8.799937   5.780419   7.431556   5.171071
    49  Co   6.152074   6.149664   3.191398   4.990919   3.202811
                   46         47         48         49
    46  O    0.000000
    47  H    0.981067   0.000000
    48  H    0.966633   1.588159   0.000000
    49  Co   2.066797   2.744284   2.743364   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.374965   -2.850577    1.857286
      2          6           0       -3.601787   -3.555669    0.707267
      3          6           0       -2.292692   -2.885954    0.394835
      4          6           0       -1.901193   -2.057065   -0.643591
      5          7           0       -1.178168   -2.937143    1.243038
      6          6           0       -0.174007   -2.167066    0.734736
      7          7           0       -0.586436   -1.602627   -0.415012
      8          6           0       -3.013224    4.010255    1.996928
      9          6           0       -2.724381    4.157491    0.476789
     10          6           0       -1.587713    3.289381    0.014093
     11          6           0       -1.569591    2.063288   -0.628795
     12          7           0       -0.237800    3.569897    0.271494
     13          6           0        0.541486    2.551832   -0.199980
     14          7           0       -0.242893    1.606090   -0.751765
     15          6           0        4.181264    0.067482    3.041872
     16          6           0        4.804107   -0.320464    1.685145
     17          6           0        3.806711   -0.386153    0.558538
     18          6           0        2.443398   -0.133054    0.491011
     19          7           0        4.166422   -0.750728   -0.747496
     20          6           0        3.071501   -0.717412   -1.556365
     21          7           0        1.998604   -0.342348   -0.833575
     22          1           0       -5.325998   -3.363654    2.029773
     23          1           0       -4.593148   -1.804780    1.607415
     24          1           0       -3.814036   -2.868987    2.800128
     25          1           0       -4.217451   -3.555711   -0.199074
     26          1           0       -3.431691   -4.608911    0.966683
     27          1           0       -2.470173   -1.782475   -1.513654
     28          1           0       -1.122337   -3.479225    2.099767
     29          1           0        0.796757   -2.059625    1.185454
     30          1           0       -3.268417    2.975376    2.253510
     31          1           0       -3.858870    4.647306    2.275133
     32          1           0       -2.154142    4.314579    2.607831
     33          1           0       -3.622052    3.882556   -0.088050
     34          1           0       -2.516753    5.208680    0.236652
     35          1           0       -2.420061    1.503754   -0.983055
     36          1           0        0.106299    4.412436    0.721303
     37          1           0        1.617167    2.537299   -0.150984
     38          1           0        3.716106    1.060582    3.004525
     39          1           0        3.429495   -0.663798    3.365622
     40          1           0        4.959989    0.098678    3.809401
     41          1           0        5.303192   -1.295574    1.779151
     42          1           0        5.589632    0.404078    1.426393
     43          1           0        1.782920    0.199724    1.272822
     44          1           0        5.104121   -0.997613   -1.050329
     45          1           0        3.091215   -0.951740   -2.609196
     46          8           0       -1.036133   -0.175840   -3.127687
     47          1           0       -0.888406   -0.714179   -3.934446
     48          1           0       -1.910242    0.234264   -3.173818
     49         27           0        0.196828   -0.189859   -1.468995
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2054669      0.1681345      0.1273029
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2196.7251625568 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13271 LenP2D=   52542.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.47D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999957   -0.003523   -0.008389    0.001736 Ang=  -1.06 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7633 S= 0.5066
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Rare condition: small coef for last iteration:  0.000D+00
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1135.51558294     A.U. after   46 cycles
            NFock= 46  Conv=0.84D-08     -V/T= 2.0594
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7703 S= 0.5101
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7703,   after     0.7501
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13271 LenP2D=   52542.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000275430    0.000384911   -0.000244749
      3        6          -0.000496589    0.001368619   -0.000859391
      4        6          -0.000177893   -0.000742820    0.002690479
      5        7           0.001218911   -0.001338379    0.002105941
      6        6          -0.000019259   -0.001674703    0.000108021
      7        7          -0.004232317   -0.006935280   -0.001938424
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000026419   -0.000448405   -0.000098842
     10        6           0.000818749   -0.001082603    0.000832663
     11        6          -0.000216515   -0.000184858   -0.001011569
     12        7           0.000544334    0.001805961    0.000292250
     13        6          -0.001146056    0.000495454   -0.001019408
     14        7          -0.000260830    0.002565504   -0.002263227
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000143046    0.000059006    0.000008238
     17        6          -0.001100362    0.000697384    0.000656320
     18        6           0.003682363   -0.000492177   -0.003959081
     19        7           0.001921733   -0.000345013   -0.000961174
     20        6          -0.002073129   -0.000206369   -0.002120570
     21        7          -0.000553720    0.003646823    0.014907999
     22        1          -0.000417071   -0.000124744    0.000239940
     23        1           0.000142183   -0.000575619   -0.000011117
     24        1           0.000120870   -0.000012105    0.000048017
     25        1           0.000218511   -0.000046010    0.000029123
     26        1          -0.000020742   -0.000318279    0.000221766
     27        1          -0.000381458    0.000628374   -0.000729006
     28        1          -0.000183309    0.000359433   -0.000467571
     29        1           0.000252733    0.000105948    0.000101886
     30        1           0.000009099   -0.000011801   -0.000147264
     31        1          -0.000182284    0.000145106    0.000162411
     32        1           0.000093859    0.000003480   -0.000000056
     33        1           0.000086867    0.000102757   -0.000306688
     34        1           0.000114731    0.000232831    0.000212408
     35        1           0.000122127   -0.001229664    0.000930228
     36        1          -0.000128803   -0.000456610   -0.000263924
     37        1           0.000104733    0.000009398   -0.000032158
     38        1          -0.000039186   -0.000100957    0.000018121
     39        1           0.000035056    0.000262641   -0.000136851
     40        1           0.000242754    0.000042161    0.000174385
     41        1           0.000110629   -0.000146497   -0.000008830
     42        1           0.000119729    0.000047806   -0.000134469
     43        1          -0.000515566   -0.000094147    0.000184625
     44        1          -0.000236330    0.000095933    0.000460636
     45        1          -0.000367946   -0.000416478    0.000093629
     46        8           0.002453682   -0.007304000    0.003712330
     47        1           0.003943567    0.000381002    0.002730139
     48        1          -0.008365269    0.009557520    0.000462007
     49       27           0.005102995    0.001029245   -0.013587678
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.014907999 RMS     0.002433190

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.011627074 RMS     0.001512469
 Search for a local minimum.
 Step number   4 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    3    4
 DE= -7.07D-03 DEPred=-5.77D-03 R= 1.23D+00
 TightC=F SS=  1.41D+00  RLast= 3.36D-01 DXNew= 1.4270D+00 1.0067D+00
 Trust test= 1.23D+00 RLast= 3.36D-01 DXMaxT set to 1.01D+00
 ITU=  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00719   0.00756
     Eigenvalues ---    0.00809   0.00881   0.01031   0.01170   0.01377
     Eigenvalues ---    0.01428   0.01435   0.01570   0.01661   0.01695
     Eigenvalues ---    0.01838   0.01862   0.01866   0.01886   0.01905
     Eigenvalues ---    0.01938   0.02018   0.02118   0.02132   0.02167
     Eigenvalues ---    0.02275   0.02281   0.02285   0.02707   0.03246
     Eigenvalues ---    0.03731   0.03857   0.03925   0.04030   0.04633
     Eigenvalues ---    0.05160   0.05283   0.05311   0.05323   0.05356
     Eigenvalues ---    0.05442   0.05565   0.05566   0.05580   0.05869
     Eigenvalues ---    0.07024   0.09423   0.09440   0.09562   0.11411
     Eigenvalues ---    0.11590   0.12111   0.12803   0.12877   0.12986
     Eigenvalues ---    0.13333   0.15776   0.15989   0.15991   0.15993
     Eigenvalues ---    0.15995   0.15997   0.15998   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16007
     Eigenvalues ---    0.16160   0.17504   0.19284   0.21080   0.22119
     Eigenvalues ---    0.22721   0.22760   0.22932   0.22984   0.23137
     Eigenvalues ---    0.23557   0.23615   0.23729   0.24734   0.24790
     Eigenvalues ---    0.24855   0.27356   0.27427   0.28013   0.31788
     Eigenvalues ---    0.32001   0.32105   0.33709   0.33716   0.33760
     Eigenvalues ---    0.33782   0.33843   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34087   0.34096   0.34108   0.34205   0.34237
     Eigenvalues ---    0.34254   0.34389   0.35697   0.35996   0.36195
     Eigenvalues ---    0.36316   0.36342   0.36359   0.39353   0.39678
     Eigenvalues ---    0.40122   0.42780   0.42832   0.43064   0.45246
     Eigenvalues ---    0.45395   0.45424   0.45571   0.45582   0.45608
     Eigenvalues ---    0.49411   0.49599   0.49721   0.52983   0.53535
     Eigenvalues ---    0.54321   0.54851   0.559031000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-5.40760390D-03 EMin= 2.29995618D-03
 Quartic linear search produced a step of  0.96981.
 Iteration  1 RMS(Cart)=  0.14188901 RMS(Int)=  0.00469641
 Iteration  2 RMS(Cart)=  0.01000305 RMS(Int)=  0.00109969
 Iteration  3 RMS(Cart)=  0.00006443 RMS(Int)=  0.00109947
 New curvilinear step failed, DQL= 3.83D-05 SP=-1.41D-03.
 ITry= 1 IFail=1 DXMaxC= 5.29D-01 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13472311 RMS(Int)=  0.00419769
 Iteration  2 RMS(Cart)=  0.00891848 RMS(Int)=  0.00101406
 Iteration  3 RMS(Cart)=  0.00005000 RMS(Int)=  0.00101392
 New curvilinear step failed, DQL= 4.39D-05 SP=-9.06D-04.
 ITry= 2 IFail=1 DXMaxC= 4.99D-01 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12753817 RMS(Int)=  0.00372741
 Iteration  2 RMS(Cart)=  0.00790465 RMS(Int)=  0.00093306
 Iteration  3 RMS(Cart)=  0.00003766 RMS(Int)=  0.00093297
 New curvilinear step failed, DQL= 5.02D-05 SP=-5.68D-04.
 ITry= 3 IFail=1 DXMaxC= 4.71D-01 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12034412 RMS(Int)=  0.00328611
 Iteration  2 RMS(Cart)=  0.00696158 RMS(Int)=  0.00085667
 Iteration  3 RMS(Cart)=  0.00002731 RMS(Int)=  0.00085662
 New curvilinear step failed, DQL= 5.69D-05 SP=-3.32D-04.
 ITry= 4 IFail=1 DXMaxC= 4.42D-01 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11315267 RMS(Int)=  0.00287435
 Iteration  2 RMS(Cart)=  0.00608953 RMS(Int)=  0.00078489
 Iteration  3 RMS(Cart)=  0.00001891 RMS(Int)=  0.00078486
 New curvilinear step failed, DQL= 6.36D-05 SP=-1.91D-04.
 ITry= 5 IFail=1 DXMaxC= 4.13D-01 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10597796 RMS(Int)=  0.00249272
 Iteration  2 RMS(Cart)=  0.00528897 RMS(Int)=  0.00071772
 Iteration  3 RMS(Cart)=  0.00001245 RMS(Int)=  0.00071770
 New curvilinear step failed, DQL= 6.94D-05 SP=-9.57D-05.
 ITry= 6 IFail=1 DXMaxC= 3.84D-01 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09883738 RMS(Int)=  0.00214185
 Iteration  2 RMS(Cart)=  0.00456061 RMS(Int)=  0.00065515
 Iteration  3 RMS(Cart)=  0.00000782 RMS(Int)=  0.00065514
 New curvilinear step failed, DQL= 7.39D-05 SP=-5.60D-05.
 ITry= 7 IFail=1 DXMaxC= 3.55D-01 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09175279 RMS(Int)=  0.00182242
 Iteration  2 RMS(Cart)=  0.00390540 RMS(Int)=  0.00059716
 Iteration  3 RMS(Cart)=  0.00000474 RMS(Int)=  0.00059716
 New curvilinear step failed, DQL= 7.66D-05 SP=-2.12D-05.
 ITry= 8 IFail=1 DXMaxC= 3.26D-01 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08475230 RMS(Int)=  0.00153519
 Iteration  2 RMS(Cart)=  0.00332449 RMS(Int)=  0.00054374
 Iteration  3 RMS(Cart)=  0.00000280 RMS(Int)=  0.00054374
 New curvilinear step failed, DQL= 7.78D-05 SP=-2.04D-05.
 ITry= 9 IFail=1 DXMaxC= 2.96D-01 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07787285 RMS(Int)=  0.00128100
 Iteration  2 RMS(Cart)=  0.00281895 RMS(Int)=  0.00049487
 Iteration  3 RMS(Cart)=  0.00000157 RMS(Int)=  0.00049487
 New curvilinear step failed, DQL= 7.78D-05 SP=-8.93D-06.
 ITry=10 IFail=1 DXMaxC= 2.66D-01 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.02946170 RMS(Int)=  0.02962379 XScale=  4.97647326
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.02943442 RMS(Int)=  0.02213538 XScale=  2.47690646
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.02933160 RMS(Int)=  0.01466838 XScale=  1.64536371
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.02909975 RMS(Int)=  0.00739337 XScale=  1.23231768
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.02860689 RMS(Int)=  0.00196960 XScale=  0.98994201
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00572138 RMS(Int)=  0.00597151 XScale=  1.17515441
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00569473 RMS(Int)=  0.00457005 XScale=  1.12347220
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00566164 RMS(Int)=  0.00320387 XScale=  1.07670235
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00561996 RMS(Int)=  0.00192923 XScale=  1.03451218
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00557816 RMS(Int)=  0.00112979 XScale=  0.99720853
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00111563 RMS(Int)=  0.00168747 XScale=  1.02687781
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00111357 RMS(Int)=  0.00146575 XScale=  1.01945435
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00111167 RMS(Int)=  0.00127650 XScale=  1.01227528
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00111086 RMS(Int)=  0.00113991 XScale=  1.00541559
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00111775 RMS(Int)=  0.00108561 XScale=  0.99912509
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00014946 RMS(Int)=  0.00108344 XScale=  0.99970121
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00000347 RMS(Int)=  0.00108342 XScale=  0.99971191
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00000348 RMS(Int)=  0.00108341 XScale=  0.99972226
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00000349 RMS(Int)=  0.00108340 XScale=  0.99973214
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.00000351 RMS(Int)=  0.00108339 XScale=  0.99974123
 RedQX1 iteration     4 Try  5 RMS(Cart)=  0.00000357 RMS(Int)=  0.00108339 XScale=  0.99974861
 RedQX1 iteration     4 Try  6 RMS(Cart)=  0.00000044 RMS(Int)=  0.00108339 XScale=  0.99974662
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00000001 RMS(Int)=  0.00108339 XScale=  0.99974658
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00006857 RMS(Int)=  0.00007308 XScale=  5.05830247
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00006831 RMS(Int)=  0.00005575 XScale=  2.53083936
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00006798 RMS(Int)=  0.00003890 XScale=  1.68834764
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00006754 RMS(Int)=  0.00002353 XScale=  1.26706591
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00006681 RMS(Int)=  0.00001511 XScale=  1.01415189
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000371 RMS(Int)=  0.00001509 XScale=  1.01422999
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523  -0.00030   0.00000   0.00000   0.00003  -6.39520
    Y1       -5.00424  -0.00096   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00060   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641  -0.00014   0.00000   0.00000  -0.00001  -3.86643
    Y8        7.95290   0.00071   0.00000   0.00000   0.00002   7.95292
    Z8        5.10348   0.00036   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00094   0.00000   0.00000  -0.00001   9.87683
   Y15        0.52825  -0.00001   0.00000   0.00000  -0.00002   0.52823
   Z15        4.60240   0.00012   0.00000   0.00000   0.00000   4.60240
    R1        2.93821  -0.00019  -0.00087  -0.00065  -0.00107   2.93714
    R2        2.06790   0.00048   0.00024   0.00135   0.00159   2.06949
    R3        2.07331  -0.00058  -0.00027  -0.00147  -0.00174   2.07157
    R4        2.07348   0.00012  -0.00003   0.00024   0.00021   2.07369
    R5        2.84079  -0.00074  -0.00213  -0.00067  -0.00209   2.83871
    R6        2.07052  -0.00018  -0.00008  -0.00054  -0.00061   2.06990
    R7        2.07487   0.00035   0.00040   0.00098   0.00138   2.07626
    R8        2.61757  -0.00069   0.00083  -0.00308  -0.00281   2.61475
    R9        2.64847   0.00081  -0.00136   0.00301   0.00220   2.65067
   R10        2.66401  -0.00013  -0.00020   0.00147   0.00122   2.66523
   R11        2.03191   0.00091  -0.00007   0.00171   0.00164   2.03355
   R12        2.57705   0.00003  -0.00243  -0.00012  -0.00164   2.57542
   R13        1.91875  -0.00061   0.00031  -0.00154  -0.00122   1.91753
   R14        2.54279   0.00176   0.00455   0.00271   0.00731   2.55011
   R15        2.03273   0.00028  -0.00131   0.00205   0.00074   2.03346
   R16        3.64492   0.00708  -0.03682   0.08678   0.05014   3.69505
   R17        2.93725  -0.00031  -0.00053  -0.00108  -0.00154   2.93571
   R18        2.07176  -0.00004  -0.00033  -0.00002  -0.00035   2.07141
   R19        2.06867   0.00028   0.00039   0.00069   0.00108   2.06974
   R20        2.07340   0.00008  -0.00005   0.00013   0.00008   2.07348
   R21        2.84070  -0.00084  -0.00041  -0.00028  -0.00139   2.83932
   R22        2.07047   0.00000  -0.00001   0.00014   0.00012   2.07060
   R23        2.07507   0.00018   0.00010   0.00044   0.00054   2.07560
   R24        2.61639  -0.00054   0.00030  -0.00158  -0.00175   2.61465
   R25        2.65048   0.00025  -0.00021   0.00124   0.00099   2.65147
   R26        2.66195  -0.00166  -0.00244  -0.00245  -0.00530   2.65665
   R27        2.03694   0.00041   0.00037   0.00087   0.00124   2.03818
   R28        2.58142   0.00015  -0.00109   0.00118  -0.00013   2.58128
   R29        1.91842  -0.00053   0.00026  -0.00124  -0.00099   1.91744
   R30        2.54528  -0.00006   0.00289  -0.00116   0.00161   2.54689
   R31        2.03504   0.00011  -0.00051   0.00085   0.00034   2.03538
   R32        3.74776  -0.00001  -0.03904   0.00451  -0.03531   3.71246
   R33        2.91480   0.00015  -0.00160   0.00028  -0.00135   2.91346
   R34        2.07355  -0.00007  -0.00009  -0.00027  -0.00036   2.07319
   R35        2.07418  -0.00025  -0.00008  -0.00087  -0.00095   2.07323
   R36        2.06706   0.00030   0.00016   0.00089   0.00105   2.06810
   R37        2.84613  -0.00060  -0.00120  -0.00023  -0.00094   2.84519
   R38        2.07764   0.00018   0.00040   0.00050   0.00090   2.07854
   R39        2.07781   0.00016   0.00046   0.00035   0.00081   2.07862
   R40        2.62342  -0.00157   0.00032  -0.00278  -0.00180   2.62161
   R41        2.65103   0.00056  -0.00123   0.00291   0.00151   2.65255
   R42        2.66992  -0.00242  -0.00121  -0.00522  -0.00580   2.66412
   R43        2.03372   0.00036  -0.00004   0.00154   0.00150   2.03522
   R44        2.57324   0.00133  -0.00188   0.00178  -0.00038   2.57287
   R45        1.91967  -0.00044   0.00032  -0.00104  -0.00072   1.91895
   R46        2.54532   0.00091   0.00293   0.00329   0.00620   2.55152
   R47        2.03859   0.00008   0.00012   0.00050   0.00062   2.03921
   R48        3.62187   0.00120  -0.08926   0.04152  -0.04719   3.57468
   R49        1.85395  -0.00250  -0.00006  -0.00478  -0.00484   1.84911
   R50        1.82667   0.01163   0.04350  -0.01883   0.02467   1.85134
   R51        3.90568  -0.00320   0.05948  -0.02425   0.03523   3.94091
    A1        1.91361   0.00023  -0.00192   0.00299   0.00106   1.91467
    A2        1.94196  -0.00022   0.00044  -0.00188  -0.00143   1.94052
    A3        1.95383  -0.00007   0.00104  -0.00086   0.00019   1.95402
    A4        1.88598  -0.00001  -0.00039  -0.00013  -0.00052   1.88546
    A5        1.87652  -0.00003   0.00021   0.00005   0.00027   1.87679
    A6        1.88952   0.00011   0.00059  -0.00013   0.00046   1.88998
    A7        1.96571  -0.00094  -0.00049  -0.00280  -0.00211   1.96360
    A8        1.90967   0.00020   0.00113  -0.00083  -0.00031   1.90937
    A9        1.91484   0.00030   0.00030   0.00095   0.00119   1.91603
   A10        1.89380   0.00020   0.00247  -0.00075   0.00137   1.89517
   A11        1.91936   0.00041  -0.00220   0.00323   0.00065   1.92001
   A12        1.85715  -0.00012  -0.00121   0.00033  -0.00072   1.85642
   A13        2.30303  -0.00056   0.00192  -0.00068   0.00005   2.30308
   A14        2.15370  -0.00034  -0.00392  -0.00017  -0.00251   2.15119
   A15        1.82431   0.00089   0.00241   0.00053   0.00254   1.82685
   A16        1.91234   0.00018   0.00099   0.00094   0.00259   1.91493
   A17        2.22671   0.00036   0.00106   0.00242   0.00305   2.22976
   A18        2.14408  -0.00053  -0.00191  -0.00327  -0.00562   2.13847
   A19        1.91703  -0.00103  -0.00348  -0.00058  -0.00397   1.91306
   A20        2.18203   0.00048   0.00188   0.00032   0.00214   2.18418
   A21        2.18400   0.00055   0.00162   0.00036   0.00192   2.18591
   A22        1.90674   0.00053   0.00502  -0.00009   0.00457   1.91131
   A23        2.17093  -0.00024  -0.00248   0.00130  -0.00102   2.16991
   A24        2.20525  -0.00028  -0.00251  -0.00103  -0.00338   2.20187
   A25        1.86417  -0.00059  -0.00502  -0.00082  -0.00586   1.85830
   A26        2.12497   0.00074   0.01156   0.00602   0.01491   2.13988
   A27        2.27797  -0.00023  -0.00748  -0.00791  -0.01294   2.26503
   A28        1.94074  -0.00023   0.00049  -0.00170  -0.00122   1.93952
   A29        1.91450   0.00014  -0.00217   0.00178  -0.00040   1.91411
   A30        1.95278  -0.00003   0.00088  -0.00036   0.00052   1.95330
   A31        1.88603   0.00004  -0.00032   0.00039   0.00007   1.88609
   A32        1.88995   0.00009   0.00152  -0.00054   0.00098   1.89093
   A33        1.87752  -0.00001  -0.00042   0.00051   0.00009   1.87761
   A34        1.96800  -0.00112   0.00325   0.00106   0.00271   1.97072
   A35        1.90516   0.00027  -0.00143  -0.00075  -0.00190   1.90326
   A36        1.91739   0.00039   0.00058   0.00055   0.00175   1.91914
   A37        1.89223   0.00021  -0.00111  -0.00191  -0.00253   1.88969
   A38        1.92042   0.00045  -0.00098   0.00126   0.00077   1.92119
   A39        1.85709  -0.00015  -0.00058  -0.00035  -0.00113   1.85596
   A40        2.29726  -0.00113  -0.00371  -0.00407  -0.00843   2.28882
   A41        2.16009   0.00033   0.00235   0.00417   0.00662   2.16671
   A42        1.82320   0.00079   0.00157   0.00066   0.00267   1.82587
   A43        1.91802  -0.00041   0.00077  -0.00148  -0.00123   1.91679
   A44        2.21676   0.00079  -0.00460   0.00452  -0.00077   2.21599
   A45        2.14830  -0.00040   0.00385  -0.00337  -0.00022   2.14808
   A46        1.91417  -0.00101  -0.00273  -0.00008  -0.00302   1.91114
   A47        2.18160   0.00061   0.00150   0.00103   0.00263   2.18423
   A48        2.18718   0.00041   0.00121  -0.00089   0.00043   2.18762
   A49        1.90972  -0.00007   0.00265  -0.00271  -0.00035   1.90937
   A50        2.17025   0.00004  -0.00137   0.00173   0.00052   2.17077
   A51        2.20293   0.00003  -0.00128   0.00093  -0.00021   2.20272
   A52        1.85961   0.00068  -0.00225   0.00357   0.00185   1.86146
   A53        2.13449  -0.00348  -0.00518  -0.01838  -0.02444   2.11005
   A54        2.28483   0.00276   0.00699   0.01523   0.02252   2.30735
   A55        1.94860   0.00000   0.00129  -0.00071   0.00058   1.94917
   A56        1.94813   0.00003   0.00171  -0.00034   0.00137   1.94950
   A57        1.91441   0.00005  -0.00172   0.00171  -0.00001   1.91440
   A58        1.89936  -0.00009  -0.00008  -0.00166  -0.00174   1.89762
   A59        1.87535  -0.00001  -0.00057   0.00009  -0.00048   1.87487
   A60        1.87511   0.00002  -0.00078   0.00098   0.00020   1.87531
   A61        1.98397  -0.00150   0.00187  -0.00270   0.00025   1.98422
   A62        1.90834   0.00051   0.00087   0.00026   0.00112   1.90946
   A63        1.90683   0.00040   0.00188   0.00091   0.00219   1.90902
   A64        1.90275   0.00046  -0.00209   0.00057  -0.00187   1.90088
   A65        1.90268   0.00044  -0.00205   0.00084  -0.00154   1.90113
   A66        1.85485  -0.00022  -0.00067   0.00033  -0.00020   1.85465
   A67        2.31688  -0.00158   0.00643  -0.00335   0.00422   2.32110
   A68        2.13877   0.00128  -0.00723   0.00232  -0.00594   2.13283
   A69        1.82751   0.00029   0.00078   0.00109   0.00175   1.82925
   A70        1.90473   0.00122   0.00099   0.00103   0.00191   1.90664
   A71        2.24430  -0.00024   0.00068   0.00233   0.00301   2.24731
   A72        2.13373  -0.00098  -0.00186  -0.00313  -0.00493   2.12880
   A73        1.91822  -0.00117  -0.00126  -0.00197  -0.00304   1.91518
   A74        2.18631   0.00031  -0.00094  -0.00029  -0.00131   2.18500
   A75        2.17863   0.00085   0.00219   0.00228   0.00437   2.18301
   A76        1.90556  -0.00013   0.00220  -0.00162   0.00090   1.90646
   A77        2.16484   0.00036  -0.00083   0.00229   0.00131   2.16615
   A78        2.21275  -0.00023  -0.00138  -0.00063  -0.00217   2.21058
   A79        1.86876  -0.00021  -0.00270   0.00146  -0.00152   1.86724
   A80        2.20805   0.00605   0.05743   0.03557   0.09445   2.30250
   A81        2.20567  -0.00582  -0.05397  -0.03668  -0.09228   2.11338
   A82        1.90681   0.00340   0.00853   0.01930   0.02466   1.93147
   A83        2.17293  -0.00417  -0.03920  -0.02540  -0.06772   2.10521
   A84        2.19030   0.00106   0.04253   0.01608   0.05549   2.24579
   A85        1.95587   0.00418   0.03710   0.04804   0.07978   2.03565
   A86        1.71360  -0.00156  -0.01909  -0.01065  -0.02621   1.68739
   A87        1.77344  -0.00374  -0.03620  -0.03509  -0.07042   1.70302
   A88        1.73208  -0.00174  -0.00736  -0.00778  -0.01207   1.72001
   A89        1.72321  -0.00371  -0.05044  -0.04898  -0.09287   1.63034
   A90        2.54530   0.00803   0.08606   0.07287   0.15747   2.70276
    D1        3.12137  -0.00013   0.00214  -0.00138   0.00064   3.12201
    D2        1.01359   0.00010  -0.00145   0.00199   0.00050   1.01410
    D3       -1.01772  -0.00004  -0.00081   0.00153   0.00087  -1.01685
    D4        1.03607  -0.00012   0.00360  -0.00197   0.00151   1.03758
    D5       -1.07170   0.00011   0.00001   0.00139   0.00137  -1.07033
    D6       -3.10302  -0.00003   0.00065   0.00093   0.00174  -3.10129
    D7       -1.08081  -0.00006   0.00180   0.00012   0.00180  -1.07902
    D8        3.09460   0.00017  -0.00180   0.00349   0.00166   3.09626
    D9        1.06328   0.00003  -0.00116   0.00302   0.00203   1.06531
   D10       -1.81575   0.00033  -0.00123   0.01651   0.01577  -1.79998
   D11        1.24396   0.00025   0.00646   0.01039   0.01741   1.26137
   D12        0.30109   0.00012   0.00158   0.01314   0.01497   0.31606
   D13       -2.92238   0.00003   0.00927   0.00702   0.01661  -2.90577
   D14        2.32588   0.00031   0.00034   0.01489   0.01524   2.34111
   D15       -0.89760   0.00022   0.00803   0.00877   0.01688  -0.88072
   D16        3.05572  -0.00048   0.00259  -0.00772  -0.00509   3.05063
   D17       -0.09711   0.00015   0.01204   0.00168   0.01396  -0.08314
   D18       -0.01527  -0.00037  -0.00378  -0.00243  -0.00635  -0.02162
   D19        3.11508   0.00026   0.00566   0.00697   0.01271   3.12779
   D20       -3.07266   0.00033  -0.00404   0.00801   0.00394  -3.06873
   D21        0.08530   0.00009  -0.00525   0.00107  -0.00417   0.08114
   D22        0.00605   0.00022   0.00194   0.00327   0.00516   0.01121
   D23       -3.11916  -0.00002   0.00073  -0.00367  -0.00294  -3.12211
   D24        0.01919   0.00038   0.00423   0.00075   0.00519   0.02437
   D25       -2.94950   0.00087   0.01031   0.01612   0.02671  -2.92279
   D26       -3.11181  -0.00022  -0.00472  -0.00816  -0.01274  -3.12455
   D27        0.20269   0.00027   0.00136   0.00721   0.00878   0.21147
   D28        0.00581   0.00002   0.00069  -0.00295  -0.00207   0.00374
   D29       -3.11249  -0.00031  -0.00071  -0.01066  -0.01146  -3.12395
   D30        3.13101   0.00025   0.00190   0.00400   0.00605   3.13706
   D31        0.01271  -0.00007   0.00050  -0.00371  -0.00334   0.00937
   D32       -0.01506  -0.00024  -0.00298   0.00136  -0.00185  -0.01691
   D33        2.93287  -0.00066  -0.00723  -0.01385  -0.02158   2.91129
   D34        3.10267   0.00010  -0.00154   0.00930   0.00779   3.11046
   D35       -0.23258  -0.00033  -0.00579  -0.00591  -0.01194  -0.24452
   D36        1.50235  -0.00236  -0.07012  -0.09224  -0.16324   1.33911
   D37       -2.97454  -0.00396  -0.07712  -0.09389  -0.17058   3.13807
   D38       -0.32167   0.00225  -0.00934  -0.03584  -0.04428  -0.36595
   D39       -1.42086  -0.00174  -0.06346  -0.07415  -0.13814  -1.55901
   D40        0.38544  -0.00334  -0.07046  -0.07579  -0.14549   0.23994
   D41        3.03831   0.00288  -0.00268  -0.01775  -0.01919   3.01912
   D42       -1.03768   0.00014  -0.00125   0.00267   0.00149  -1.03618
   D43        1.06647  -0.00014  -0.00152   0.00042  -0.00126   1.06520
   D44        3.09657   0.00006  -0.00270  -0.00011  -0.00272   3.09385
   D45       -3.12285   0.00014   0.00025   0.00210   0.00243  -3.12042
   D46       -1.01870  -0.00014  -0.00002  -0.00014  -0.00033  -1.01903
   D47        1.01140   0.00005  -0.00120  -0.00068  -0.00179   1.00962
   D48        1.07816   0.00007   0.00165   0.00053   0.00225   1.08042
   D49       -3.10088  -0.00020   0.00139  -0.00172  -0.00050  -3.10138
   D50       -1.07077  -0.00001   0.00020  -0.00225  -0.00196  -1.07274
   D51        1.73946  -0.00052  -0.01323  -0.02295  -0.03666   1.70280
   D52       -1.31134  -0.00047  -0.01681  -0.03621  -0.05313  -1.36447
   D53       -0.37207  -0.00029  -0.01276  -0.02137  -0.03425  -0.40632
   D54        2.86031  -0.00023  -0.01634  -0.03463  -0.05073   2.80959
   D55       -2.39647  -0.00047  -0.01090  -0.02056  -0.03189  -2.42836
   D56        0.83591  -0.00042  -0.01447  -0.03381  -0.04836   0.78755
   D57       -3.05753   0.00064  -0.00573  -0.00108  -0.00583  -3.06336
   D58        0.06860  -0.00059  -0.03723  -0.02540  -0.06239   0.00621
   D59        0.00615   0.00059  -0.00257   0.01049   0.00854   0.01468
   D60        3.13227  -0.00064  -0.03407  -0.01383  -0.04802   3.08425
   D61        3.07149  -0.00055   0.00459  -0.00025   0.00375   3.07524
   D62       -0.09236  -0.00021   0.00381   0.00239   0.00597  -0.08640
   D63       -0.00005  -0.00042   0.00210  -0.01020  -0.00848  -0.00853
   D64        3.11928  -0.00008   0.00133  -0.00756  -0.00626   3.11301
   D65       -0.01006  -0.00055   0.00217  -0.00713  -0.00558  -0.01565
   D66        3.04252  -0.00071  -0.00206  -0.00161  -0.00475   3.03777
   D67       -3.13691   0.00061   0.03210   0.01597   0.04835  -3.08857
   D68       -0.08433   0.00045   0.02786   0.02149   0.04918  -0.03516
   D69       -0.00632   0.00010  -0.00084   0.00621   0.00537  -0.00096
   D70        3.11079   0.00042  -0.00094   0.00409   0.00358   3.11437
   D71       -3.12557  -0.00025  -0.00006   0.00353   0.00311  -3.12245
   D72       -0.00846   0.00007  -0.00016   0.00141   0.00133  -0.00713
   D73        0.00987   0.00027  -0.00078   0.00050   0.00010   0.00997
   D74       -3.03212   0.00091   0.00484  -0.00320   0.00269  -3.02943
   D75       -3.10666  -0.00006  -0.00068   0.00266   0.00191  -3.10476
   D76        0.13452   0.00058   0.00494  -0.00104   0.00450   0.13903
   D77       -1.04507   0.00249   0.06363   0.07150   0.13884  -0.90623
   D78       -2.83924   0.00393   0.07817   0.07441   0.15372  -2.68552
   D79        0.81157  -0.00224   0.01158   0.02291   0.03160   0.84317
   D80        1.98353   0.00205   0.05753   0.07715   0.13770   2.12122
   D81        0.18935   0.00348   0.07207   0.08005   0.15258   0.34193
   D82       -2.44302  -0.00269   0.00549   0.02855   0.03045  -2.41256
   D83       -1.06179   0.00006  -0.00141  -0.00161  -0.00289  -1.06468
   D84        3.09084   0.00013  -0.00064  -0.00067  -0.00147   3.08936
   D85        1.06756  -0.00011  -0.00139  -0.00172  -0.00309   1.06447
   D86        1.06847  -0.00004   0.00063  -0.00451  -0.00374   1.06472
   D87       -1.06210   0.00003   0.00139  -0.00357  -0.00233  -1.06443
   D88       -3.08537  -0.00021   0.00065  -0.00462  -0.00395  -3.08932
   D89       -3.13855   0.00004  -0.00039  -0.00239  -0.00264  -3.14119
   D90        1.01407   0.00011   0.00038  -0.00145  -0.00122   1.01285
   D91       -1.00920  -0.00013  -0.00036  -0.00250  -0.00284  -1.01204
   D92        0.03441  -0.00015   0.00258  -0.00561  -0.00331   0.03110
   D93       -3.11567  -0.00014  -0.00067   0.00542   0.00394  -3.11173
   D94        2.16806  -0.00019   0.00345  -0.00671  -0.00307   2.16499
   D95       -0.98202  -0.00018   0.00020   0.00432   0.00418  -0.97784
   D96       -2.09723   0.00004   0.00038  -0.00554  -0.00518  -2.10241
   D97        1.03587   0.00004  -0.00287   0.00548   0.00208   1.03795
   D98        3.13338  -0.00019   0.00000   0.00387   0.00309   3.13647
   D99        0.02328  -0.00002   0.00762  -0.00442   0.00364   0.02693
   D100      -0.00081  -0.00020   0.00285  -0.00575  -0.00322  -0.00404
   D101      -3.11091  -0.00003   0.01047  -0.01404  -0.00268  -3.11358
   D102      -3.13530   0.00017   0.00018  -0.00426  -0.00346  -3.13876
   D103      -0.00021   0.00008  -0.00005  -0.00056  -0.00013  -0.00034
   D104      -0.00015   0.00017  -0.00227   0.00409   0.00205   0.00190
   D105       3.13493   0.00008  -0.00250   0.00779   0.00538   3.14031
   D106       0.00150   0.00016  -0.00248   0.00545   0.00328   0.00478
   D107       3.10449   0.00045   0.01222   0.01393   0.02954   3.13403
   D108       3.11398   0.00002  -0.00948   0.01322   0.00293   3.11691
   D109      -0.06622   0.00032   0.00522   0.02170   0.02919  -0.03702
   D110       0.00111  -0.00008   0.00080  -0.00081  -0.00006   0.00105
   D111       3.13471  -0.00005  -0.00008   0.00513   0.00542   3.14013
   D112      -3.13401   0.00002   0.00104  -0.00448  -0.00337  -3.13737
   D113      -0.00041   0.00004   0.00016   0.00147   0.00212   0.00171
   D114      -0.00158  -0.00005   0.00101  -0.00280  -0.00194  -0.00352
   D115      -3.10464  -0.00068  -0.01826  -0.01332  -0.02975  -3.13439
   D116      -3.13490  -0.00008   0.00192  -0.00897  -0.00763   3.14066
   D117       0.04522  -0.00071  -0.01736  -0.01949  -0.03544   0.00979
   D118      -1.10032  -0.00259  -0.05263  -0.04782  -0.09937  -1.19969
   D119       0.89060   0.00098  -0.02046  -0.00228  -0.02563   0.86498
   D120       3.00080  -0.00129  -0.04384  -0.04011  -0.08486   2.91594
   D121       1.99544  -0.00205  -0.03247  -0.03649  -0.06732   1.92812
   D122      -2.29682   0.00152  -0.00030   0.00905   0.00643  -2.29040
   D123      -0.18663  -0.00074  -0.02368  -0.02878  -0.05281  -0.23944
   D124      -1.56409   0.00079  -0.00320   0.00809   0.00752  -1.55658
   D125       2.71536  -0.00153  -0.01537  -0.01874  -0.03864   2.67672
   D126       0.60282   0.00025  -0.00469   0.00849   0.00527   0.60809
   D127       1.38510   0.00327   0.06984   0.08242   0.15518   1.54027
   D128      -0.61863   0.00095   0.05767   0.05559   0.10902  -0.50961
   D129      -2.73117   0.00272   0.06835   0.08282   0.15293  -2.57824
         Item               Value     Threshold  Converged?
 Maximum Force            0.011627     0.000450     NO 
 RMS     Force            0.001534     0.000300     NO 
 Maximum Displacement     0.528533     0.001800     NO 
 RMS     Displacement     0.144378     0.001200     NO 
 Predicted change in Energy=-5.752671D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384194   -2.648131    3.075849
      2          6           0       -2.995602   -3.346364    1.742727
      3          6           0       -1.769092   -2.746945    1.115898
      4          6           0       -1.604167   -1.883681    0.047201
      5          7           0       -0.476280   -2.928060    1.629057
      6          6           0        0.411308   -2.191375    0.903215
      7          7           0       -0.245204   -1.524752   -0.069228
      8          6           0       -2.046025    4.208506    2.700645
      9          6           0       -2.126742    4.297377    1.151781
     10          6           0       -1.098835    3.445365    0.462582
     11          6           0       -1.186927    2.178939   -0.087676
     12          7           0        0.252181    3.798101    0.324668
     13          6           0        0.931947    2.774806   -0.272509
     14          7           0        0.080450    1.762689   -0.531379
     15          6           0        5.226596    0.279527    2.435485
     16          6           0        5.511496   -0.183691    0.992846
     17          6           0        4.281102   -0.262275    0.128666
     18          6           0        2.944006    0.027918    0.357929
     19          7           0        4.330237   -0.697378   -1.204957
     20          6           0        3.080940   -0.665312   -1.745251
     21          7           0        2.206068   -0.222989   -0.816808
     22          1           0       -4.292330   -3.106358    3.481590
     23          1           0       -3.582585   -1.581177    2.921043
     24          1           0       -2.597423   -2.745541    3.834584
     25          1           0       -3.826066   -3.263861    1.033287
     26          1           0       -2.842367   -4.420379    1.916419
     27          1           0       -2.361133   -1.507172   -0.618575
     28          1           0       -0.238163   -3.523075    2.415758
     29          1           0        1.471825   -2.168416    1.084016
     30          1           0       -2.192208    3.178317    3.045420
     31          1           0       -2.829392    4.830409    3.146932
     32          1           0       -1.081374    4.566547    3.081685
     33          1           0       -3.119880    3.968550    0.825988
     34          1           0       -2.026633    5.342922    0.830510
     35          1           0       -2.060344    1.547233   -0.124844
     36          1           0        0.656310    4.684587    0.608158
     37          1           0        1.980988    2.801522   -0.515188
     38          1           0        4.790948    1.286123    2.459359
     39          1           0        4.550263   -0.409415    2.956612
     40          1           0        6.161602    0.313602    3.003200
     41          1           0        5.995289   -1.171249    1.014965
     42          1           0        6.232879    0.502326    0.524985
     43          1           0        2.481222    0.413831    1.250572
     44          1           0        5.170525   -0.989330   -1.694700
     45          1           0        2.853122   -0.951599   -2.760435
     46          8           0       -1.298724    0.018550   -2.468382
     47          1           0       -1.335360   -0.526650   -3.280103
     48          1           0       -2.128361    0.527308   -2.355878
     49         27           0        0.363279   -0.058705   -1.211068
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554267   0.000000
     3  C    2.541599   1.502179   0.000000
     4  C    3.595217   2.636350   1.383669   0.000000
     5  N    3.259990   2.556341   1.402675   2.205703   0.000000
     6  C    4.397136   3.694025   2.260098   2.211239   1.362852
     7  N    4.583312   3.763793   2.284845   1.410378   2.215139
     8  C    6.996067   7.674332   7.139077   6.659636   7.385322
     9  C    7.315962   7.715628   7.053487   6.300687   7.426894
    10  C    7.013040   7.166874   6.262650   5.369044   6.509131
    11  C    6.175474   6.095134   5.104101   4.086216   5.434485
    12  N    7.895956   7.975109   6.895595   5.983783   6.890089
    13  C    7.697326   7.546889   6.301828   5.313718   6.174280
    14  N    6.668672   6.382482   5.145011   4.058165   5.194281
    15  C    9.117398   9.012854   7.735664   7.552661   6.592551
    16  C    9.462858   9.106895   7.719611   7.376780   6.617385
    17  C    8.551898   8.066425   6.614610   6.105079   5.655994
    18  C    7.388806   6.970106   5.521565   4.943343   4.695948
    19  N    9.035662   8.329099   6.840243   6.179998   6.009175
    20  C    8.304970   7.501892   6.003514   5.162125   5.399980
    21  N    7.230846   6.585140   5.089952   4.245269   4.527102
    22  H    1.095129   2.182373   3.477413   4.529480   4.245693
    23  H    1.096228   2.202013   2.811817   3.502086   3.623872
    24  H    1.097349   2.212554   2.842074   4.009193   3.065438
    25  H    2.178631   1.095346   2.122538   2.795371   3.418884
    26  H    2.186028   1.098707   2.143159   3.385550   2.812109
    27  H    3.999652   3.059564   2.212679   1.076111   3.259362
    28  H    3.331480   2.843882   2.153081   3.188047   1.014712
    29  H    5.270526   4.666836   3.292303   3.258495   2.160843
    30  H    5.947205   6.701784   6.245863   5.912607   6.499102
    31  H    7.499428   8.298134   7.916163   7.495899   8.248328
    32  H    7.573282   8.250530   7.604239   7.147506   7.658029
    33  H    6.993726   7.373182   6.856132   6.095285   7.429452
    34  H    8.410793   8.790604   8.098995   7.281197   8.452834
    35  H    5.440413   5.320698   4.479312   3.465381   5.060995
    36  H    8.728341   8.894936   7.833777   6.968973   7.763852
    37  H    8.448635   8.225638   6.892679   5.926276   6.592727
    38  H    9.093479   9.088666   7.816947   7.534167   6.796502
    39  H    8.245100   8.187751   6.984735   6.965281   5.776860
    40  H    9.994966   9.941756   8.707742   8.594949   7.513861
    41  H    9.716127   9.278840   7.923296   7.693885   6.733847
    42  H   10.436493  10.072744   8.656702   8.206132   7.615730
    43  H    6.863698   6.661597   5.298473   4.839118   4.478649
    44  H    9.934434   9.168268   7.690706   7.051988   6.833186
    45  H    8.708878   7.760215   6.293973   5.349676   5.853115
    46  O    6.496066   5.651149   4.551514   3.168587   5.113505
    47  H    7.006891   5.994665   4.943952   3.603435   5.532146
    48  H    6.415932   5.705787   4.785712   3.444189   5.527083
    49  Co   6.255105   5.551188   4.145892   2.963887   4.123635
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349459   0.000000
     8  C    7.087151   6.617054   0.000000
     9  C    6.971899   6.239250   1.553510   0.000000
    10  C    5.852139   5.070855   2.547249   1.502502   0.000000
    11  C    4.757716   3.821585   3.554142   2.628171   1.383611
    12  N    6.019457   5.360533   3.330983   2.567619   1.403099
    13  C    5.129946   4.462422   4.445611   3.701676   2.261434
    14  N    4.219259   3.335702   4.577106   3.758905   2.282558
    15  C    5.624962   6.282484   8.270320   8.477181   7.343429
    16  C    5.481856   6.005502   8.906408   8.857083   7.559610
    17  C    4.392796   4.703239   8.163057   7.930804   6.542310
    18  C    3.411327   3.572717   6.918530   6.676150   5.294758
    19  N    4.694083   4.786345   8.943050   8.496728   7.029782
    20  C    4.058345   3.822424   8.354990   7.755065   6.264400
    21  N    3.170833   2.874404   7.077494   6.563711   5.100593
    22  H    5.441455   5.611507   7.691749   8.058106   7.889100
    23  H    4.516099   4.481407   5.994165   6.309291   6.122023
    24  H    4.237038   4.718369   7.067435   7.551269   7.207183
    25  H    4.372927   4.130691   7.860338   7.750746   7.264793
    26  H    4.072032   4.367230   8.700967   8.780436   8.186786
    27  H    3.235801   2.186148   6.617060   6.073046   5.223975
    28  H    2.117315   3.188808   7.945242   8.143945   7.287991
    29  H    1.076063   2.166210   7.460153   7.400051   6.205563
    30  H    6.340420   5.967471   1.096143   2.200557   2.817416
    31  H    8.052443   7.576924   1.095262   2.181391   3.481222
    32  H    7.255573   6.908789   1.097240   2.211284   2.849045
    33  H    7.100698   6.264306   2.173725   1.095714   2.119058
    34  H    7.919246   7.151780   2.187391   1.098363   2.144038
    35  H    4.598169   3.568602   3.881491   3.032734   2.207368
    36  H    6.886649   6.310901   3.450763   2.861964   2.153462
    37  H    5.422617   4.885842   5.342098   4.678655   3.294825
    38  H    5.804810   6.297429   7.439271   7.657144   6.583236
    39  H    4.952046   5.778944   8.056161   8.366224   7.279549
    40  H    6.614432   7.339382   9.089937   9.380558   8.305217
    41  H    5.677498   6.343831   9.820693   9.792445   8.482031
    42  H    6.425712   6.813788   9.327889   9.202095   7.900595
    43  H    3.345488   3.596300   6.082617   6.027024   4.756883
    44  H    5.553757   5.679697   9.920441   9.449965   7.976544
    45  H    4.574039   4.143758   8.969489   8.225341   6.733432
    46  O    4.379001   3.040991   6.695747   5.665647   4.513709
    47  H    4.829317   3.534737   7.661337   6.598417   5.462649
    48  H    4.945993   3.603609   6.255112   5.149475   4.185534
    49  Co   3.003462   1.955338   6.270194   5.546053   4.149384
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205163   0.000000
    13  C    2.208811   1.365956   0.000000
    14  N    1.405838   2.214771   1.347754   0.000000
    15  C    7.148943   6.448311   5.657178   6.122489   0.000000
    16  C    7.184596   6.630349   5.596973   5.967237   1.541734
    17  C    5.992134   5.723398   4.538903   4.709736   2.551259
    18  C    4.678682   4.632636   3.462836   3.464138   3.096734
    19  N    6.321441   6.259364   4.947110   4.956443   3.874354
    20  C    5.389991   5.675253   4.315269   4.046185   4.793236
    21  N    4.220582   4.614089   3.302487   2.922780   4.466936
    22  H    7.093487   8.848180   8.716331   7.676767  10.157190
    23  H    5.378665   7.098114   7.039486   6.043052   9.016632
    24  H    6.451676   7.953553   7.732975   6.823253   8.504340
    25  H    6.151885   8.185692   7.798032   6.555552   9.822039
    26  H    7.092804   8.924870   8.414721   7.263945   9.352363
    27  H    3.904872   5.988742   5.412899   4.081779   8.372168
    28  H    6.299230   7.629726   6.946887   6.060234   6.657609
    29  H    5.228892   6.137057   5.154325   4.472025   4.681580
    30  H    3.438842   3.709671   4.575130   4.467937   7.988344
    31  H    4.493403   4.304291   5.483224   5.604289   9.279850
    32  H    3.969466   3.157534   4.302838   4.718653   7.654189
    33  H    2.788152   3.413380   4.364518   4.117084   9.266230
    34  H    3.399847   2.799167   4.070020   4.371797   8.990175
    35  H    1.078560   3.258257   3.237676   2.189678   7.826995
    36  H    3.187472   1.014665   2.121041   3.188675   6.605392
    37  H    3.256694   2.165018   1.077076   2.165982   5.059733
    38  H    6.558925   5.609577   4.956932   5.600038   1.097084
    39  H    6.991610   6.565351   5.801612   6.071519   1.097105
    40  H    8.187421   7.364613   6.643575   7.181470   1.094394
    41  H    8.001488   7.625893   6.547242   6.781187   2.171063
    42  H    7.631507   6.831619   5.822374   6.368422   2.170773
    43  H    4.285071   4.156827   3.208463   3.280011   2.993181
    44  H    7.282695   7.154541   5.844390   5.902185   4.321061
    45  H    5.767661   6.232368   4.875119   4.474792   5.843512
    46  O    3.216760   4.948883   4.170695   2.948919   8.166751
    47  H    4.187342   5.849626   5.008584   3.847216   8.739401
    48  H    2.959548   4.852875   4.330954   3.119905   8.781455
    49  Co   2.944859   4.152804   3.038595   1.964547   6.087989
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505608   0.000000
    18  C    2.653282   1.387299   0.000000
    19  N    2.547467   1.403666   2.211403   0.000000
    20  C    3.692796   2.261502   2.218712   1.361503   0.000000
    21  N    3.768587   2.280620   1.409792   2.210836   1.350205
    22  H   10.528572   9.635074   8.482070  10.105225   9.361820
    23  H    9.400703   8.448339   7.194104   8.967593   8.186309
    24  H    8.966221   8.198448   7.105396   8.808202   8.228348
    25  H    9.832556   8.692182   7.558161   8.838657   7.885395
    26  H    9.412202   8.439768   7.463132   8.663139   7.911631
    27  H    8.144113   6.799075   5.608436   6.765652   5.620879
    28  H    6.799613   6.023899   5.193304   6.477995   6.041295
    29  H    4.501821   3.526769   2.741970   3.946374   3.585153
    30  H    8.652353   7.889795   6.597599   8.696494   8.095065
    31  H    9.967532   9.252269   8.010904  10.037712   9.437606
    32  H    8.390110   7.797051   6.649940   8.681575   8.246000
    33  H    9.579645   8.553401   7.246956   9.022187   8.156844
    34  H    9.348433   8.467487   7.292452   9.002119   8.295825
    35  H    7.847171   6.599433   5.252134   6.858896   5.826995
    36  H    6.886288   6.151462   5.194299   6.763925   6.327621
    37  H    4.863142   3.884832   3.063106   4.270487   3.839516
    38  H    2.197772   2.844224   3.067619   4.192105   4.940746
    39  H    2.198021   2.844534   3.086175   4.177319   4.932738
    40  H    2.170590   3.482939   4.175164   4.699422   5.744261
    41  H    1.099916   2.133119   3.343654   2.815139   4.045763
    42  H    1.099958   2.133335   3.327109   2.837611   4.056115
    43  H    3.099358   2.226064   1.076992   3.268527   3.240242
    44  H    2.826344   2.155074   3.194599   1.015464   2.115162
    45  H    4.663020   3.295633   3.269848   2.160095   1.079102
    46  O    7.641996   6.161004   5.097929   5.813260   4.491329
    47  H    8.078067   6.575275   5.644094   6.036089   4.677467
    48  H    8.371792   6.919365   5.774344   6.673677   5.378849
    49  Co   5.601518   4.145560   3.021491   4.018047   2.835314
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.307781   0.000000
    23  H    7.023155   1.773169   0.000000
    24  H    7.146485   1.768474   1.777877   0.000000
    25  H    7.004028   2.497278   2.540538   3.102496   0.000000
    26  H    7.111632   2.505755   3.101332   2.558209   1.756450
    27  H    4.748447   4.806067   3.745172   4.628176   2.821460
    28  H    5.226310   4.212591   3.900185   2.860723   3.853760
    29  H    2.817256   6.312969   5.409859   4.945450   5.410196
    30  H    6.769824   6.640624   4.959979   5.989914   6.944050
    31  H    8.161123   8.077404   6.459625   7.610631   8.424848
    32  H    6.996084   8.327282   6.639004   7.505458   8.546611
    33  H    6.973772   7.647299   5.950026   7.375881   7.269762
    34  H    7.183925   9.140675   7.398273   8.647167   8.795214
    35  H    4.670629   6.296351   4.624023   5.864592   5.254110
    36  H    5.340092   9.666668   7.910592   8.729457   9.135112
    37  H    3.047836   9.499041   7.872043   8.405490   8.538648
    38  H    4.437600  10.141242   8.862879   8.528399   9.848298
    39  H    4.446201   9.259620   8.216904   7.570848   9.055933
    40  H    5.525092  11.009526   9.927039   9.315045  10.790380
    41  H    4.314254  10.754719   9.774295   9.179507  10.041831
    42  H    4.306007  11.512782  10.316269   9.973782  10.752903
    43  H    2.180668   7.952998   6.598505   6.515472   7.304417
    44  H    3.185275  10.991879   9.913238   9.695271   9.672334
    45  H    2.174221   9.729510   8.607780   8.741908   8.021873
    46  O    3.881959   7.357235   6.068035   7.003871   5.424332
    47  H    4.324552   7.817868   6.679539   7.558773   5.683421
    48  H    4.660361   7.208490   5.865694   7.018075   5.361120
    49  Co   1.891641   7.279006   5.912876   6.437659   5.732431
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.891601   0.000000
    28  H    2.799352   4.216402   0.000000
    29  H    4.937254   4.245895   2.555914   0.000000
    30  H    7.709573   5.950395   7.008810   6.771985   0.000000
    31  H    9.332277   7.386693   8.776661   8.469925   1.773617
    32  H    9.231672   7.226325   8.160665   7.474572   1.778328
    33  H    8.464052   5.713667   8.182671   7.668942   2.531979
    34  H    9.857315   7.009673   9.182458   8.289974   3.101412
    35  H    6.355368   3.108638   5.956763   5.267220   3.567688
    36  H    9.841376   6.996264   8.451817   6.917742   4.040192
    37  H    9.018498   6.117968   7.315435   5.245663   5.498678
    38  H    9.546017   8.272149   6.958609   4.984173   7.258673
    39  H    8.474716   7.858398   5.737283   4.009673   7.638103
    40  H   10.230499   9.437663   7.484795   5.642489   8.831449
    41  H    9.459050   8.521214   6.808026   4.632584   9.490867
    42  H   10.417735   8.899599   7.851959   5.487533   9.192149
    43  H    7.221740   5.534651   4.924625   2.777520   5.718811
    44  H    9.434972   7.625750   7.250491   4.774085   9.697827
    45  H    8.145182   5.664334   6.554503   4.262444   8.730379
    46  O    6.427551   2.622657   6.125580   5.007823   6.417511
    47  H    6.666035   3.016183   6.528800   5.442538   7.380596
    48  H    6.575859   2.685426   6.538116   5.662255   6.017137
    49  Co   6.251523   3.141898   5.051481   3.308650   5.926762
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769024   0.000000
    33  H    2.492782   3.098592   0.000000
    34  H    2.504576   2.562043   1.756162   0.000000
    35  H    4.698425   4.511815   2.808821   3.914216   0.000000
    36  H    4.314713   3.025197   3.849645   2.771467   4.214320
    37  H    6.377088   5.042903   5.401810   4.932610   4.249467
    38  H    8.432337   6.755194   8.511434   8.098777   7.327107
    39  H    9.052695   7.516062   9.085000   8.992511   7.551422
    40  H   10.062811   8.399667  10.210034   9.851996   8.882955
    41  H   10.883022   9.341991  10.466114  10.335361   8.578026
    42  H   10.379386   8.749452   9.978948   9.578322   8.384012
    43  H    7.162748   5.769759   6.647453   6.692768   4.878749
    44  H   11.014056   9.631608   9.983248   9.913283   7.822024
    45  H   10.030931   8.947657   8.529188   8.736584   6.110045
    46  O    7.551734   7.178772   5.456371   6.305670   2.899846
    47  H    8.499234   8.153374   6.344392   7.199087   3.844768
    48  H    7.020615   6.854103   4.790567   5.775253   2.454055
    49  Co   7.286202   6.473616   5.700944   6.249583   3.103686
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.561760   0.000000
    38  H    5.663192   4.363513   0.000000
    39  H    6.828394   5.381885   1.783266   0.000000
    40  H    7.426303   6.003860   1.766423   1.766730   0.000000
    41  H    7.934798   5.851401   3.094412   2.537416   2.487071
    42  H    6.971108   4.944374   2.536790   3.094395   2.486413
    43  H    4.688535   3.011513   2.748981   2.805216   4.077615
    44  H    7.607538   5.092637   4.751628   4.728184   4.974950
    45  H    6.923872   4.459560   6.000735   5.988228   6.765077
    46  O    5.921077   4.724024   7.935583   7.989015   9.256442
    47  H    6.800170   5.451573   8.588319   8.576183   9.817859
    48  H    5.815743   5.044496   8.463992   8.585104   9.873645
    49  Co   5.088641   3.358888   5.906341   5.918057   7.177689
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759939   0.000000
    43  H    3.862209   3.822204   0.000000
    44  H    2.838242   2.877609   4.227983   0.000000
    45  H    4.916819   4.932610   4.253339   2.550994   0.000000
    46  O    8.170187   8.119072   5.317411   6.592843   4.273676
    47  H    8.520654   8.533213   5.998151   6.712236   4.241936
    48  H    8.957755   8.843661   5.853855   7.484055   5.212102
    49  Co   6.157315   6.146613   3.281562   4.920323   3.065472
                   46         47         48         49
    46  O    0.000000
    47  H    0.978507   0.000000
    48  H    0.979689   1.610549   0.000000
    49  Co   2.085440   2.717582   2.803974   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.279017   -2.851543    1.985231
      2          6           0       -3.667371   -3.498541    0.711249
      3          6           0       -2.346267   -2.890435    0.335174
      4          6           0       -1.991256   -1.985453   -0.649465
      5          7           0       -1.164486   -3.110864    1.057879
      6          6           0       -0.158847   -2.356763    0.531204
      7          7           0       -0.630663   -1.640862   -0.510868
      8          6           0       -2.852451    3.995553    2.149938
      9          6           0       -2.660085    4.150462    0.616188
     10          6           0       -1.532770    3.313933    0.080562
     11          6           0       -1.531140    2.073062   -0.531496
     12          7           0       -0.176278    3.653349    0.196367
     13          6           0        0.591083    2.646676   -0.317056
     14          7           0       -0.208301    1.658239   -0.764737
     15          6           0        4.329185   -0.019459    2.987785
     16          6           0        4.859412   -0.425635    1.598244
     17          6           0        3.798918   -0.450786    0.529798
     18          6           0        2.444200   -0.151929    0.534410
     19          7           0        4.078114   -0.830175   -0.792470
     20          6           0        2.942984   -0.758115   -1.540785
     21          7           0        1.921842   -0.343040   -0.761017
     22          1           0       -5.247060   -3.313739    2.205632
     23          1           0       -4.440472   -1.776380    1.844977
     24          1           0       -3.637927   -2.991629    2.864750
     25          1           0       -4.360207   -3.374811   -0.128068
     26          1           0       -3.553726   -4.580923    0.861881
     27          1           0       -2.617517   -1.570857   -1.420129
     28          1           0       -1.071605   -3.741621    1.847284
     29          1           0        0.853735   -2.356143    0.895332
     30          1           0       -3.063276    2.953931    2.418464
     31          1           0       -3.697922    4.608997    2.479278
     32          1           0       -1.967201    4.323855    2.708943
     33          1           0       -3.582871    3.849422    0.107828
     34          1           0       -2.498639    5.207078    0.363404
     35          1           0       -2.388527    1.455663   -0.748286
     36          1           0        0.177556    4.521458    0.584611
     37          1           0        1.666560    2.668982   -0.371324
     38          1           0        3.902469    0.991201    2.979199
     39          1           0        3.567688   -0.720206    3.352088
     40          1           0        5.150503   -0.022230    3.711059
     41          1           0        5.325593   -1.419875    1.661315
     42          1           0        5.655914    0.269329    1.294077
     43          1           0        1.834680    0.202571    1.348491
     44          1           0        4.989323   -1.112958   -1.140174
     45          1           0        2.894683   -0.998352   -2.591696
     46          8           0       -1.237915    0.016253   -2.987326
     47          1           0       -1.135268   -0.493838   -3.816027
     48          1           0       -2.071196    0.531314   -2.999345
     49         27           0        0.177666   -0.136776   -1.463589
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2035955      0.1698329      0.1263658
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2196.6220229600 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13263 LenP2D=   52545.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.58D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999835   -0.011223   -0.012280    0.007231 Ang=  -2.08 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7700 S= 0.5100
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1135.52200220     A.U. after   53 cycles
            NFock= 53  Conv=0.72D-08     -V/T= 2.0594
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.8272 S= 0.5379
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.8272,   after     0.7503
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13263 LenP2D=   52545.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000082472   -0.000345342    0.000081151
      3        6          -0.000282701   -0.000126475   -0.000439772
      4        6          -0.000442443    0.001423773    0.001298582
      5        7           0.000552027    0.000080869    0.000189136
      6        6           0.000736619    0.000381509   -0.001595104
      7        7          -0.002614456   -0.005676995   -0.000456088
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000242499    0.000175621   -0.000075700
     10        6           0.000421959    0.000730459   -0.000259777
     11        6          -0.001334161   -0.001097434    0.001928500
     12        7          -0.000939004    0.000045309    0.000038752
     13        6          -0.000628298   -0.000872694   -0.001734988
     14        7           0.002498552    0.003223789   -0.001044184
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000112711    0.000105851    0.000092021
     17        6           0.000257634   -0.000522616   -0.000194275
     18        6          -0.001171212    0.001811807   -0.000901987
     19        7           0.000490176   -0.000064072   -0.000431859
     20        6           0.000035329   -0.000174956   -0.000954994
     21        7           0.007554524    0.000472409    0.003910353
     22        1           0.000072194    0.000049729    0.000060101
     23        1           0.000026669    0.000063731   -0.000056866
     24        1           0.000060380   -0.000012217   -0.000042336
     25        1           0.000100979    0.000003521   -0.000175683
     26        1          -0.000130358    0.000132422    0.000199316
     27        1           0.000126685   -0.000144950   -0.000166978
     28        1          -0.000077267   -0.000044861   -0.000157941
     29        1           0.000386066    0.000295108    0.000198905
     30        1           0.000088083   -0.000096021    0.000024864
     31        1           0.000074295   -0.000087875    0.000040959
     32        1           0.000011195   -0.000112171   -0.000104684
     33        1          -0.000042982    0.000193006   -0.000303244
     34        1           0.000176834    0.000032062    0.000376188
     35        1           0.000522574   -0.000583261    0.000082699
     36        1           0.000030440   -0.000008276   -0.000068485
     37        1           0.000268345   -0.000186182    0.000190898
     38        1          -0.000029997   -0.000010342   -0.000090971
     39        1          -0.000083271    0.000000505   -0.000149048
     40        1          -0.000042895    0.000019340   -0.000019969
     41        1           0.000054475    0.000090590    0.000146728
     42        1          -0.000017827   -0.000033191    0.000129141
     43        1          -0.000211778   -0.000591280    0.000192144
     44        1          -0.000047246    0.000035167    0.000128567
     45        1          -0.000013577   -0.000270587    0.000061761
     46        8           0.001645432   -0.002246621    0.006690521
     47        1           0.000443108   -0.000065757    0.000775062
     48        1           0.004723109    0.002400076   -0.000717105
     49       27          -0.012248384    0.001287375   -0.007172220
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.012248384 RMS     0.001739227

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.009493998 RMS     0.000942394
 Search for a local minimum.
 Step number   5 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    4    5
 DE= -6.42D-03 DEPred=-5.75D-03 R= 1.12D+00
 TightC=F SS=  1.41D+00  RLast= 6.19D-01 DXNew= 1.6931D+00 1.8580D+00
 Trust test= 1.12D+00 RLast= 6.19D-01 DXMaxT set to 1.69D+00
 ITU=  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00718   0.00740
     Eigenvalues ---    0.00765   0.00868   0.01033   0.01154   0.01377
     Eigenvalues ---    0.01420   0.01433   0.01548   0.01651   0.01695
     Eigenvalues ---    0.01837   0.01859   0.01864   0.01887   0.01910
     Eigenvalues ---    0.01939   0.02024   0.02116   0.02134   0.02176
     Eigenvalues ---    0.02266   0.02281   0.02283   0.02461   0.03116
     Eigenvalues ---    0.03226   0.03832   0.03901   0.04037   0.04552
     Eigenvalues ---    0.05210   0.05275   0.05316   0.05325   0.05348
     Eigenvalues ---    0.05430   0.05564   0.05571   0.05574   0.06322
     Eigenvalues ---    0.07392   0.09406   0.09468   0.09572   0.11432
     Eigenvalues ---    0.11603   0.11994   0.12785   0.12881   0.12984
     Eigenvalues ---    0.13180   0.15845   0.15934   0.15988   0.15991
     Eigenvalues ---    0.15996   0.15996   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16004
     Eigenvalues ---    0.16035   0.17541   0.18063   0.21375   0.22087
     Eigenvalues ---    0.22724   0.22762   0.22819   0.23046   0.23174
     Eigenvalues ---    0.23529   0.23633   0.23757   0.24731   0.24825
     Eigenvalues ---    0.24887   0.27364   0.27427   0.28013   0.31799
     Eigenvalues ---    0.32017   0.32132   0.33709   0.33717   0.33761
     Eigenvalues ---    0.33783   0.33843   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34089   0.34097   0.34109   0.34205   0.34238
     Eigenvalues ---    0.34254   0.34391   0.35700   0.35997   0.36195
     Eigenvalues ---    0.36316   0.36339   0.36359   0.39329   0.39548
     Eigenvalues ---    0.40180   0.42768   0.42806   0.43047   0.45257
     Eigenvalues ---    0.45380   0.45424   0.45571   0.45582   0.45618
     Eigenvalues ---    0.49417   0.49606   0.49751   0.52969   0.53663
     Eigenvalues ---    0.54314   0.54860   0.577471000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-2.28954761D-03 EMin= 2.29996890D-03
 Quartic linear search produced a step of  0.27447.
 Iteration  1 RMS(Cart)=  0.07318153 RMS(Int)=  0.00150332
 Iteration  2 RMS(Cart)=  0.00283509 RMS(Int)=  0.00043689
 New curvilinear step failed, DQL= 5.04D-05 SP=-5.15D-03.
 ITry= 1 IFail=1 DXMaxC= 3.18D-01 DCOld= 1.00D+10 DXMaxT= 1.69D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06950920 RMS(Int)=  0.00134892
 Iteration  2 RMS(Cart)=  0.00254016 RMS(Int)=  0.00042026
 New curvilinear step failed, DQL= 4.79D-05 SP=-6.18D-03.
 ITry= 2 IFail=1 DXMaxC= 2.99D-01 DCOld= 1.00D+10 DXMaxT= 1.69D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06586266 RMS(Int)=  0.00120506
 Iteration  2 RMS(Cart)=  0.00226352 RMS(Int)=  0.00040455
 New curvilinear step failed, DQL= 4.67D-05 SP=-6.09D-03.
 ITry= 3 IFail=1 DXMaxC= 2.82D-01 DCOld= 1.00D+10 DXMaxT= 1.69D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06224673 RMS(Int)=  0.00107183
 Iteration  2 RMS(Cart)=  0.00200514 RMS(Int)=  0.00038974
 New curvilinear step failed, DQL= 4.63D-05 SP=-5.35D-03.
 ITry= 4 IFail=1 DXMaxC= 2.65D-01 DCOld= 1.00D+10 DXMaxT= 1.69D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05866721 RMS(Int)=  0.00094936
 Iteration  2 RMS(Cart)=  0.00176531 RMS(Int)=  0.00037578
 New curvilinear step failed, DQL= 4.66D-05 SP=-4.37D-03.
 ITry= 5 IFail=1 DXMaxC= 2.48D-01 DCOld= 1.00D+10 DXMaxT= 1.69D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05513176 RMS(Int)=  0.00083776
 Iteration  2 RMS(Cart)=  0.00154381 RMS(Int)=  0.00036265
 New curvilinear step failed, DQL= 4.73D-05 SP=-3.33D-03.
 ITry= 6 IFail=1 DXMaxC= 2.30D-01 DCOld= 1.00D+10 DXMaxT= 1.69D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05164970 RMS(Int)=  0.00073718
 Iteration  2 RMS(Cart)=  0.00134082 RMS(Int)=  0.00035031
 New curvilinear step failed, DQL= 4.83D-05 SP=-2.40D-03.
 ITry= 7 IFail=1 DXMaxC= 2.13D-01 DCOld= 1.00D+10 DXMaxT= 1.69D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04823312 RMS(Int)=  0.00064774
 Iteration  2 RMS(Cart)=  0.00115627 RMS(Int)=  0.00033872
 New curvilinear step failed, DQL= 4.96D-05 SP=-1.55D-03.
 ITry= 8 IFail=1 DXMaxC= 1.96D-01 DCOld= 1.00D+10 DXMaxT= 1.69D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04489748 RMS(Int)=  0.00056953
 Iteration  2 RMS(Cart)=  0.00099024 RMS(Int)=  0.00032786
 New curvilinear step failed, DQL= 5.09D-05 SP=-9.41D-04.
 ITry= 9 IFail=1 DXMaxC= 1.79D-01 DCOld= 1.00D+10 DXMaxT= 1.69D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04166294 RMS(Int)=  0.00050254
 Iteration  2 RMS(Cart)=  0.00084276 RMS(Int)=  0.00031768
 New curvilinear step failed, DQL= 5.20D-05 SP=-4.83D-04.
 ITry=10 IFail=1 DXMaxC= 1.62D-01 DCOld= 1.00D+10 DXMaxT= 1.69D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01473581 RMS(Int)=  0.01854111 XScale=  4.99596518
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.01473145 RMS(Int)=  0.01389887 XScale=  2.49602012
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.01471505 RMS(Int)=  0.00926233 XScale=  1.66300053
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.01467827 RMS(Int)=  0.00465484 XScale=  1.24688308
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.01459992 RMS(Int)=  0.00066800 XScale=  0.99788670
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00291998 RMS(Int)=  0.00373701 XScale=  1.18769456
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00291582 RMS(Int)=  0.00282326 XScale=  1.13393339
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00291069 RMS(Int)=  0.00191815 XScale=  1.08491939
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00290439 RMS(Int)=  0.00104234 XScale=  1.04011777
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00289900 RMS(Int)=  0.00044376 XScale=  0.99922146
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00022552 RMS(Int)=  0.00043057 XScale=  0.99982190
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000267 RMS(Int)=  0.00043054 XScale=  0.99986017
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00002600 RMS(Int)=  0.00002846 XScale=  5.06522205
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00002596 RMS(Int)=  0.00002169 XScale=  2.53312200
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00002590 RMS(Int)=  0.00001511 XScale=  1.68909480
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00002582 RMS(Int)=  0.00000910 XScale=  1.26707993
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00002568 RMS(Int)=  0.00000585 XScale=  1.01384597
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000077 RMS(Int)=  0.00000585 XScale=  1.01389446
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39520   0.00043   0.00001   0.00000  -0.00002  -6.39522
    Y1       -5.00424  -0.00015   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00005   0.00000   0.00000   0.00000   5.81251
    X8       -3.86643   0.00053   0.00000   0.00000   0.00001  -3.86642
    Y8        7.95292  -0.00008   0.00001   0.00000  -0.00001   7.95291
    Z8        5.10348  -0.00010   0.00000   0.00000   0.00000   5.10348
   X15        9.87683  -0.00040   0.00000   0.00000   0.00001   9.87684
   Y15        0.52823  -0.00009  -0.00001   0.00000   0.00001   0.52824
   Z15        4.60240  -0.00042   0.00000   0.00000   0.00000   4.60240
    R1        2.93714   0.00011  -0.00029   0.00026   0.00008   2.93722
    R2        2.06949  -0.00006   0.00044  -0.00026   0.00018   2.06967
    R3        2.07157   0.00007  -0.00048   0.00026  -0.00022   2.07135
    R4        2.07369   0.00002   0.00006   0.00005   0.00010   2.07379
    R5        2.83871   0.00030  -0.00057   0.00077   0.00049   2.83920
    R6        2.06990   0.00004  -0.00017   0.00017  -0.00001   2.06989
    R7        2.07626  -0.00012   0.00038  -0.00044  -0.00007   2.07618
    R8        2.61475  -0.00038  -0.00077  -0.00029  -0.00127   2.61348
    R9        2.65067   0.00091   0.00060   0.00204   0.00282   2.65349
   R10        2.66523  -0.00029   0.00033  -0.00123  -0.00089   2.66434
   R11        2.03355  -0.00004   0.00045  -0.00011   0.00033   2.03388
   R12        2.57542   0.00040  -0.00045   0.00080   0.00070   2.57612
   R13        1.91753  -0.00011  -0.00034  -0.00016  -0.00050   1.91703
   R14        2.55011  -0.00099   0.00201  -0.00189   0.00015   2.55025
   R15        2.03346   0.00042   0.00020   0.00099   0.00118   2.03464
   R16        3.69505   0.00280   0.01376   0.01285   0.02671   3.72177
   R17        2.93571   0.00006  -0.00042   0.00021  -0.00020   2.93551
   R18        2.07141   0.00009  -0.00010   0.00026   0.00016   2.07157
   R19        2.06974  -0.00009   0.00030  -0.00030   0.00000   2.06975
   R20        2.07348  -0.00006   0.00002  -0.00022  -0.00020   2.07328
   R21        2.83932   0.00045  -0.00038   0.00200   0.00144   2.84076
   R22        2.07060   0.00007   0.00003   0.00022   0.00026   2.07086
   R23        2.07560  -0.00006   0.00015  -0.00024  -0.00009   2.07551
   R24        2.61465   0.00015  -0.00048   0.00091   0.00024   2.61489
   R25        2.65147   0.00002   0.00027   0.00004   0.00033   2.65180
   R26        2.65665   0.00075  -0.00146   0.00197   0.00036   2.65701
   R27        2.03818  -0.00008   0.00034  -0.00027   0.00006   2.03824
   R28        2.58128   0.00106  -0.00004   0.00237   0.00234   2.58362
   R29        1.91744  -0.00001  -0.00027   0.00007  -0.00021   1.91723
   R30        2.54689  -0.00150   0.00044  -0.00287  -0.00246   2.54443
   R31        2.03538   0.00021   0.00009   0.00054   0.00063   2.03601
   R32        3.71246   0.00100  -0.00969   0.00688  -0.00303   3.70943
   R33        2.91346   0.00014  -0.00037   0.00030  -0.00008   2.91337
   R34        2.07319   0.00000  -0.00010   0.00002  -0.00008   2.07311
   R35        2.07323  -0.00002  -0.00026  -0.00001  -0.00026   2.07297
   R36        2.06810  -0.00005   0.00029  -0.00021   0.00008   2.06818
   R37        2.84519   0.00045  -0.00026   0.00161   0.00157   2.84676
   R38        2.07854  -0.00005   0.00025  -0.00019   0.00006   2.07860
   R39        2.07862  -0.00009   0.00022  -0.00028  -0.00006   2.07856
   R40        2.62161   0.00047  -0.00049   0.00153   0.00136   2.62298
   R41        2.65255   0.00057   0.00042   0.00102   0.00135   2.65390
   R42        2.66412  -0.00116  -0.00159  -0.00306  -0.00435   2.65977
   R43        2.03522   0.00004   0.00041  -0.00006   0.00035   2.03557
   R44        2.57287   0.00056  -0.00010   0.00130   0.00106   2.57392
   R45        1.91895  -0.00011  -0.00020  -0.00020  -0.00040   1.91855
   R46        2.55152   0.00089   0.00170   0.00173   0.00343   2.55495
   R47        2.03921   0.00002   0.00017  -0.00001   0.00016   2.03937
   R48        3.57468   0.00728  -0.01295   0.06153   0.04884   3.62352
   R49        1.84911  -0.00062  -0.00133  -0.00121  -0.00255   1.84656
   R50        1.85134  -0.00284   0.00677   0.00105   0.00781   1.85915
   R51        3.94091  -0.00949   0.00967  -0.05813  -0.04848   3.89243
    A1        1.91467   0.00016   0.00029   0.00088   0.00117   1.91584
    A2        1.94052  -0.00008  -0.00039  -0.00041  -0.00081   1.93972
    A3        1.95402  -0.00012   0.00005  -0.00091  -0.00086   1.95317
    A4        1.88546   0.00000  -0.00014   0.00045   0.00031   1.88577
    A5        1.87679  -0.00001   0.00007   0.00000   0.00007   1.87686
    A6        1.88998   0.00005   0.00013   0.00004   0.00017   1.89015
    A7        1.96360  -0.00015  -0.00058  -0.00083  -0.00086   1.96274
    A8        1.90937   0.00001  -0.00008  -0.00081  -0.00114   1.90822
    A9        1.91603   0.00003   0.00033   0.00099   0.00126   1.91728
   A10        1.89517  -0.00011   0.00038  -0.00240  -0.00220   1.89298
   A11        1.92001   0.00022   0.00018   0.00281   0.00281   1.92282
   A12        1.85642   0.00000  -0.00020   0.00024   0.00011   1.85654
   A13        2.30308  -0.00061   0.00001  -0.00280  -0.00321   2.29986
   A14        2.15119   0.00083  -0.00069   0.00260   0.00251   2.15370
   A15        1.82685  -0.00023   0.00070  -0.00006   0.00045   1.82730
   A16        1.91493  -0.00020   0.00071  -0.00109  -0.00008   1.91486
   A17        2.22976   0.00020   0.00084   0.00118   0.00184   2.23160
   A18        2.13847   0.00000  -0.00154  -0.00002  -0.00174   2.13672
   A19        1.91306   0.00004  -0.00109   0.00006  -0.00099   1.91207
   A20        2.18418  -0.00009   0.00059  -0.00056   0.00000   2.18418
   A21        2.18591   0.00005   0.00053   0.00048   0.00098   2.18689
   A22        1.91131  -0.00056   0.00125  -0.00164  -0.00049   1.91082
   A23        2.16991   0.00036  -0.00028   0.00128   0.00103   2.17094
   A24        2.20187   0.00020  -0.00093   0.00045  -0.00046   2.20141
   A25        1.85830   0.00095  -0.00161   0.00295   0.00125   1.85955
   A26        2.13988   0.00005   0.00409   0.00077   0.00382   2.14370
   A27        2.26503  -0.00108  -0.00355  -0.00685  -0.00956   2.25547
   A28        1.93952  -0.00001  -0.00033  -0.00012  -0.00046   1.93907
   A29        1.91411   0.00018  -0.00011   0.00147   0.00136   1.91547
   A30        1.95330  -0.00015   0.00014  -0.00138  -0.00124   1.95206
   A31        1.88609  -0.00003   0.00002   0.00035   0.00037   1.88646
   A32        1.89093  -0.00001   0.00027  -0.00088  -0.00061   1.89032
   A33        1.87761   0.00003   0.00002   0.00062   0.00064   1.87825
   A34        1.97072  -0.00002   0.00074   0.00164   0.00197   1.97268
   A35        1.90326  -0.00002  -0.00052  -0.00076  -0.00123   1.90203
   A36        1.91914  -0.00003   0.00048  -0.00067  -0.00002   1.91912
   A37        1.88969  -0.00003  -0.00069  -0.00070  -0.00127   1.88842
   A38        1.92119   0.00010   0.00021   0.00071   0.00104   1.92223
   A39        1.85596   0.00000  -0.00031  -0.00034  -0.00070   1.85526
   A40        2.28882  -0.00022  -0.00231  -0.00110  -0.00360   2.28522
   A41        2.16671   0.00068   0.00182   0.00255   0.00451   2.17122
   A42        1.82587  -0.00046   0.00073  -0.00174  -0.00099   1.82488
   A43        1.91679  -0.00009  -0.00034   0.00026  -0.00026   1.91653
   A44        2.21599   0.00073  -0.00021   0.00475   0.00443   2.22042
   A45        2.14808  -0.00063  -0.00006  -0.00403  -0.00420   2.14388
   A46        1.91114   0.00044  -0.00083   0.00211   0.00118   1.91232
   A47        2.18423  -0.00017   0.00072  -0.00085  -0.00009   2.18414
   A48        2.18762  -0.00027   0.00012  -0.00143  -0.00128   2.18634
   A49        1.90937  -0.00045  -0.00010  -0.00164  -0.00187   1.90750
   A50        2.17077   0.00030   0.00014   0.00132   0.00153   2.17230
   A51        2.20272   0.00014  -0.00006   0.00030   0.00031   2.20302
   A52        1.86146   0.00057   0.00051   0.00147   0.00204   1.86350
   A53        2.11005  -0.00275  -0.00671  -0.01156  -0.01858   2.09147
   A54        2.30735   0.00217   0.00618   0.00979   0.01620   2.32356
   A55        1.94917  -0.00012   0.00016  -0.00096  -0.00080   1.94837
   A56        1.94950  -0.00017   0.00038  -0.00121  -0.00083   1.94867
   A57        1.91440   0.00009   0.00000   0.00068   0.00068   1.91508
   A58        1.89762   0.00008  -0.00048   0.00006  -0.00042   1.89719
   A59        1.87487   0.00004  -0.00013   0.00053   0.00040   1.87526
   A60        1.87531   0.00009   0.00006   0.00104   0.00110   1.87641
   A61        1.98422   0.00017   0.00007   0.00171   0.00229   1.98652
   A62        1.90946  -0.00012   0.00031  -0.00140  -0.00114   1.90832
   A63        1.90902  -0.00016   0.00060  -0.00123  -0.00088   1.90814
   A64        1.90088   0.00005  -0.00051   0.00098   0.00030   1.90118
   A65        1.90113   0.00002  -0.00042   0.00042  -0.00016   1.90097
   A66        1.85465   0.00003  -0.00006  -0.00061  -0.00060   1.85405
   A67        2.32110  -0.00055   0.00116  -0.00130   0.00041   2.32151
   A68        2.13283   0.00050  -0.00163   0.00109  -0.00105   2.13178
   A69        1.82925   0.00006   0.00048   0.00021   0.00063   1.82989
   A70        1.90664   0.00007   0.00052  -0.00004   0.00039   1.90703
   A71        2.24731   0.00007   0.00083   0.00088   0.00168   2.24899
   A72        2.12880  -0.00013  -0.00135  -0.00035  -0.00172   2.12708
   A73        1.91518  -0.00020  -0.00084  -0.00058  -0.00134   1.91384
   A74        2.18500   0.00002  -0.00036  -0.00040  -0.00080   2.18419
   A75        2.18301   0.00019   0.00120   0.00099   0.00215   2.18515
   A76        1.90646  -0.00041   0.00025  -0.00087  -0.00047   1.90598
   A77        2.16615   0.00017   0.00036   0.00010   0.00037   2.16652
   A78        2.21058   0.00024  -0.00060   0.00078   0.00010   2.21067
   A79        1.86724   0.00049  -0.00042   0.00132   0.00079   1.86803
   A80        2.30250  -0.00144   0.02592  -0.00440   0.02215   2.32464
   A81        2.11338   0.00096  -0.02533   0.00318  -0.02288   2.09050
   A82        1.93147   0.00154   0.00677   0.01145   0.01637   1.94783
   A83        2.10521   0.00046  -0.01859   0.00299  -0.01745   2.08775
   A84        2.24579  -0.00194   0.01523  -0.01260   0.00076   2.24655
   A85        2.03565   0.00199   0.02190   0.02122   0.04124   2.07689
   A86        1.68739   0.00020  -0.00719   0.00203  -0.00411   1.68328
   A87        1.70302  -0.00166  -0.01933  -0.01398  -0.03264   1.67038
   A88        1.72001  -0.00048  -0.00331   0.00019  -0.00215   1.71785
   A89        1.63034  -0.00094  -0.02549  -0.01242  -0.03505   1.59529
   A90        2.70276   0.00207   0.04322   0.01556   0.05799   2.76076
    D1        3.12201  -0.00013   0.00018  -0.00090  -0.00077   3.12124
    D2        1.01410   0.00011   0.00014   0.00325   0.00336   1.01746
    D3       -1.01685   0.00008   0.00024   0.00286   0.00317  -1.01368
    D4        1.03758  -0.00018   0.00041  -0.00177  -0.00140   1.03617
    D5       -1.07033   0.00005   0.00038   0.00238   0.00273  -1.06761
    D6       -3.10129   0.00003   0.00048   0.00199   0.00254  -3.09875
    D7       -1.07902  -0.00011   0.00049  -0.00090  -0.00045  -1.07947
    D8        3.09626   0.00012   0.00046   0.00325   0.00368   3.09994
    D9        1.06531   0.00010   0.00056   0.00286   0.00349   1.06879
   D10       -1.79998   0.00040   0.00433   0.02535   0.02984  -1.77014
   D11        1.26137   0.00026   0.00478   0.02015   0.02515   1.28652
   D12        0.31606   0.00023   0.00411   0.02214   0.02634   0.34240
   D13       -2.90577   0.00009   0.00456   0.01695   0.02165  -2.88412
   D14        2.34111   0.00030   0.00418   0.02261   0.02677   2.36789
   D15       -0.88072   0.00016   0.00463   0.01741   0.02208  -0.85863
   D16        3.05063   0.00002  -0.00140   0.00337   0.00210   3.05273
   D17       -0.08314  -0.00003   0.00383  -0.00575  -0.00181  -0.08496
   D18       -0.02162   0.00010  -0.00174   0.00774   0.00604  -0.01558
   D19        3.12779   0.00004   0.00349  -0.00138   0.00212   3.12991
   D20       -3.06873   0.00008   0.00108  -0.00081   0.00018  -3.06855
   D21        0.08114   0.00008  -0.00114   0.00172   0.00055   0.08169
   D22        0.01121  -0.00006   0.00142  -0.00496  -0.00362   0.00760
   D23       -3.12211  -0.00006  -0.00081  -0.00243  -0.00325  -3.12535
   D24        0.02437  -0.00009   0.00142  -0.00774  -0.00632   0.01806
   D25       -2.92279   0.00039   0.00733   0.00811   0.01548  -2.90730
   D26       -3.12455  -0.00003  -0.00350   0.00082  -0.00264  -3.12719
   D27        0.21147   0.00044   0.00241   0.01667   0.01917   0.23064
   D28        0.00374   0.00000  -0.00057   0.00026  -0.00024   0.00351
   D29       -3.12395  -0.00018  -0.00314  -0.00621  -0.00933  -3.13328
   D30        3.13706   0.00000   0.00166  -0.00228  -0.00061   3.13644
   D31        0.00937  -0.00018  -0.00092  -0.00875  -0.00971  -0.00034
   D32       -0.01691   0.00005  -0.00051   0.00448   0.00394  -0.01298
   D33        2.91129  -0.00026  -0.00592  -0.01161  -0.01758   2.89372
   D34        3.11046   0.00024   0.00214   0.01111   0.01325   3.12371
   D35       -0.24452  -0.00008  -0.00328  -0.00499  -0.00827  -0.25279
   D36        1.33911  -0.00118  -0.04480  -0.04937  -0.09458   1.24453
   D37        3.13807  -0.00115  -0.04682  -0.04303  -0.08942   3.04864
   D38       -0.36595   0.00037  -0.01215  -0.03221  -0.04393  -0.40988
   D39       -1.55901  -0.00087  -0.03792  -0.03102  -0.06933  -1.62833
   D40        0.23994  -0.00084  -0.03993  -0.02467  -0.06417   0.17578
   D41        3.01912   0.00067  -0.00527  -0.01386  -0.01868   3.00044
   D42       -1.03618   0.00012   0.00041   0.00219   0.00262  -1.03356
   D43        1.06520   0.00006  -0.00035   0.00183   0.00144   1.06664
   D44        3.09385   0.00003  -0.00075   0.00060  -0.00012   3.09372
   D45       -3.12042   0.00005   0.00067   0.00088   0.00157  -3.11884
   D46       -1.01903  -0.00002  -0.00009   0.00052   0.00039  -1.01864
   D47        1.00962  -0.00004  -0.00049  -0.00070  -0.00117   1.00844
   D48        1.08042  -0.00001   0.00062   0.00001   0.00066   1.08107
   D49       -3.10138  -0.00008  -0.00014  -0.00035  -0.00053  -3.10191
   D50       -1.07274  -0.00010  -0.00054  -0.00157  -0.00209  -1.07483
   D51        1.70280  -0.00047  -0.01006  -0.03906  -0.04928   1.65353
   D52       -1.36447  -0.00039  -0.01458  -0.03278  -0.04742  -1.41189
   D53       -0.40632  -0.00041  -0.00940  -0.03866  -0.04811  -0.45443
   D54        2.80959  -0.00032  -0.01392  -0.03237  -0.04625   2.76333
   D55       -2.42836  -0.00045  -0.00875  -0.03824  -0.04712  -2.47548
   D56        0.78755  -0.00037  -0.01327  -0.03195  -0.04526   0.74229
   D57       -3.06336  -0.00023  -0.00160  -0.02089  -0.02223  -3.08559
   D58        0.00621  -0.00015  -0.01712  -0.00591  -0.02299  -0.01678
   D59        0.01468  -0.00027   0.00234  -0.02612  -0.02359  -0.00891
   D60        3.08425  -0.00019  -0.01318  -0.01114  -0.02435   3.05990
   D61        3.07524   0.00008   0.00103   0.01297   0.01385   3.08910
   D62       -0.08640   0.00003   0.00164   0.00405   0.00562  -0.08077
   D63       -0.00853   0.00015  -0.00233   0.01789   0.01546   0.00693
   D64        3.11301   0.00010  -0.00172   0.00897   0.00724   3.12025
   D65       -0.01565   0.00027  -0.00153   0.02509   0.02341   0.00776
   D66        3.03777   0.00034  -0.00130   0.02268   0.02116   3.05893
   D67       -3.08857   0.00014   0.01327   0.01038   0.02371  -3.06486
   D68       -0.03516   0.00021   0.01350   0.00797   0.02146  -0.01369
   D69       -0.00096   0.00002   0.00147  -0.00287  -0.00141  -0.00236
   D70        3.11437   0.00010   0.00098  -0.00371  -0.00260   3.11177
   D71       -3.12245   0.00006   0.00085   0.00607   0.00682  -3.11564
   D72       -0.00713   0.00015   0.00037   0.00523   0.00563  -0.00150
   D73        0.00997  -0.00018   0.00003  -0.01331  -0.01318  -0.00322
   D74       -3.02943   0.00011   0.00074  -0.00890  -0.00783  -3.03726
   D75       -3.10476  -0.00027   0.00052  -0.01247  -0.01199  -3.11675
   D76        0.13903   0.00002   0.00124  -0.00806  -0.00663   0.13239
   D77       -0.90623   0.00162   0.03811   0.05976   0.09925  -0.80697
   D78       -2.68552   0.00114   0.04219   0.05180   0.09430  -2.59122
   D79        0.84317  -0.00045   0.00867   0.04072   0.04828   0.89145
   D80        2.12122   0.00150   0.03779   0.05567   0.09464   2.21587
   D81        0.34193   0.00102   0.04188   0.04772   0.08969   0.43162
   D82       -2.41256  -0.00057   0.00836   0.03663   0.04367  -2.36889
   D83       -1.06468   0.00006  -0.00079  -0.00042  -0.00117  -1.06584
   D84        3.08936  -0.00004  -0.00040  -0.00183  -0.00230   3.08707
   D85        1.06447   0.00008  -0.00085   0.00039  -0.00044   1.06403
   D86        1.06472  -0.00005  -0.00103  -0.00190  -0.00288   1.06184
   D87       -1.06443  -0.00014  -0.00064  -0.00331  -0.00401  -1.06844
   D88       -3.08932  -0.00002  -0.00108  -0.00109  -0.00216  -3.09147
   D89       -3.14119   0.00002  -0.00072  -0.00092  -0.00160   3.14040
   D90        1.01285  -0.00007  -0.00034  -0.00233  -0.00273   1.01012
   D91       -1.01204   0.00005  -0.00078  -0.00011  -0.00088  -1.01292
   D92        0.03110  -0.00004  -0.00091   0.00029  -0.00072   0.03038
   D93       -3.11173  -0.00009   0.00108  -0.00492  -0.00411  -3.11583
   D94        2.16499  -0.00005  -0.00084   0.00037  -0.00040   2.16460
   D95       -0.97784  -0.00010   0.00115  -0.00484  -0.00378  -0.98162
   D96       -2.10241   0.00003  -0.00142   0.00041  -0.00104  -2.10345
   D97        1.03795  -0.00002   0.00057  -0.00481  -0.00443   1.03352
   D98        3.13647   0.00002   0.00085   0.00483   0.00540  -3.14131
   D99        0.02693  -0.00026   0.00100  -0.01265  -0.01153   0.01539
   D100      -0.00404   0.00007  -0.00089   0.00939   0.00837   0.00433
   D101      -3.11358  -0.00021  -0.00073  -0.00809  -0.00857  -3.12215
   D102      -3.13876  -0.00001  -0.00095  -0.00304  -0.00378   3.14065
   D103      -0.00034   0.00004  -0.00004   0.00064   0.00077   0.00043
   D104       0.00190  -0.00004   0.00056  -0.00699  -0.00634  -0.00444
   D105       3.14031   0.00000   0.00148  -0.00330  -0.00179   3.13853
   D106       0.00478  -0.00007   0.00090  -0.00855  -0.00750  -0.00272
   D107       3.13403   0.00016   0.00811   0.00131   0.01047  -3.13869
   D108       3.11691   0.00019   0.00080   0.00754   0.00810   3.12501
   D109      -0.03702   0.00042   0.00801   0.01740   0.02607  -0.01096
   D110       0.00105   0.00000  -0.00002   0.00187   0.00186   0.00291
   D111       3.14013   0.00010   0.00149   0.00535   0.00696  -3.13609
   D112      -3.13737  -0.00004  -0.00092  -0.00181  -0.00269  -3.14006
   D113       0.00171   0.00006   0.00058   0.00167   0.00241   0.00412
   D114      -0.00352   0.00004  -0.00053   0.00402   0.00339  -0.00013
   D115      -3.13439  -0.00014  -0.00817  -0.00448  -0.01205   3.13674
   D116       3.14066  -0.00006  -0.00209   0.00043  -0.00187   3.13879
   D117       0.00979  -0.00024  -0.00973  -0.00807  -0.01731  -0.00753
   D118      -1.19969  -0.00140  -0.02727  -0.03341  -0.06023  -1.25992
   D119       0.86498   0.00060  -0.00703  -0.01096  -0.01902   0.84595
   D120       2.91594  -0.00048  -0.02329  -0.02385  -0.04741   2.86853
   D121       1.92812  -0.00116  -0.01848  -0.02241  -0.04025   1.88787
   D122      -2.29040   0.00084   0.00176   0.00003   0.00095  -2.28945
   D123      -0.23944  -0.00023  -0.01450  -0.01285  -0.02744  -0.26687
   D124      -1.55658   0.00089   0.00206   0.01316   0.01631  -1.54026
   D125       2.67672  -0.00074  -0.01061  -0.00429  -0.01642   2.66030
   D126       0.60809   0.00032   0.00145   0.00665   0.00846   0.61655
   D127       1.54027   0.00270   0.04259   0.07081   0.11455   1.65483
   D128      -0.50961   0.00107   0.02992   0.05336   0.08182  -0.42780
   D129      -2.57824   0.00213   0.04197   0.06430   0.10670  -2.47154
         Item               Value     Threshold  Converged?
 Maximum Force            0.009494     0.000450     NO 
 RMS     Force            0.000956     0.000300     NO 
 Maximum Displacement     0.318249     0.001800     NO 
 RMS     Displacement     0.073219     0.001200     NO 
 Predicted change in Energy=-1.804701D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384202   -2.648130    3.075849
      2          6           0       -3.061525   -3.333265    1.718521
      3          6           0       -1.835408   -2.762110    1.064499
      4          6           0       -1.679632   -1.860621    0.027326
      5          7           0       -0.529752   -3.017487    1.513642
      6          6           0        0.356631   -2.288693    0.777733
      7          7           0       -0.312653   -1.557581   -0.138117
      8          6           0       -2.046020    4.208499    2.700645
      9          6           0       -2.157434    4.289964    1.153383
     10          6           0       -1.130733    3.451038    0.444942
     11          6           0       -1.200554    2.162172   -0.053736
     12          7           0        0.199425    3.841737    0.227663
     13          6           0        0.881173    2.825918   -0.382704
     14          7           0        0.050539    1.783151   -0.571444
     15          6           0        5.226599    0.279533    2.435484
     16          6           0        5.494682   -0.207480    0.997513
     17          6           0        4.258686   -0.279905    0.139356
     18          6           0        2.926110    0.032470    0.370149
     19          7           0        4.297653   -0.730014   -1.190370
     20          6           0        3.044884   -0.692504   -1.723636
     21          7           0        2.179380   -0.229693   -0.793761
     22          1           0       -4.294518   -3.082333    3.502821
     23          1           0       -3.549623   -1.572365    2.946145
     24          1           0       -2.577383   -2.787002    3.806638
     25          1           0       -3.909537   -3.205388    1.037130
     26          1           0       -2.943029   -4.415557    1.865746
     27          1           0       -2.446368   -1.423064   -0.588341
     28          1           0       -0.284618   -3.653266    2.265171
     29          1           0        1.424124   -2.309374    0.916608
     30          1           0       -2.167636    3.177013    3.051306
     31          1           0       -2.830485    4.818792    3.160815
     32          1           0       -1.079746    4.583216    3.060653
     33          1           0       -3.151563    3.943684    0.848938
     34          1           0       -2.081901    5.335826    0.826640
     35          1           0       -2.042894    1.490003   -0.008883
     36          1           0        0.587570    4.748948    0.463534
     37          1           0        1.914326    2.879515   -0.683597
     38          1           0        4.807763    1.293402    2.447641
     39          1           0        4.541022   -0.390654    2.968560
     40          1           0        6.165226    0.305534    2.997702
     41          1           0        5.964434   -1.201504    1.031224
     42          1           0        6.223944    0.461012    0.516745
     43          1           0        2.469330    0.427866    1.261960
     44          1           0        5.132710   -1.037702   -1.678986
     45          1           0        2.806903   -0.993224   -2.732386
     46          8           0       -1.363137    0.075157   -2.409427
     47          1           0       -1.421461   -0.460397   -3.224668
     48          1           0       -2.152950    0.650879   -2.296978
     49         27           0        0.321246   -0.046079   -1.230072
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554308   0.000000
     3  C    2.541119   1.502440   0.000000
     4  C    3.580395   2.634094   1.382996   0.000000
     5  N    3.274875   2.559603   1.404167   2.206740   0.000000
     6  C    4.405039   3.695944   2.260839   2.211950   1.363224
     7  N    4.577477   3.762507   2.283847   1.409906   2.215123
     8  C    6.996061   7.672941   7.163150   6.641919   7.478163
     9  C    7.303285   7.697427   7.059982   6.271044   7.495197
    10  C    7.014246   7.167757   6.283600   5.356250   6.583701
    11  C    6.140165   6.066625   5.089406   4.052030   5.453029
    12  N    7.941846   8.021042   6.960721   6.007318   7.016723
    13  C    7.753722   7.608912   6.379676   5.356256   6.303350
    14  N    6.688531   6.411443   5.185799   4.077878   5.265971
    15  C    9.117411   9.069694   7.810450   7.620729   6.697441
    16  C    9.439854   9.137782   7.762785   7.425962   6.667558
    17  C    8.523217   8.087167   6.644939   6.146123   5.684379
    18  C    7.370650   6.999861   5.564518   4.991411   4.748979
    19  N    8.993926   8.330430   6.843120   6.203949   5.987325
    20  C    8.257886   7.490680   5.989508   5.172176   5.353834
    21  N    7.195566   6.588688   5.097528   4.269201   4.520542
    22  H    1.095222   2.183338   3.477812   4.517663   4.258462
    23  H    1.096110   2.201379   2.809736   3.478429   3.641437
    24  H    1.097404   2.212019   2.840857   3.993412   3.082814
    25  H    2.177818   1.095340   2.121145   2.792952   3.418379
    26  H    2.186958   1.098668   2.145392   3.391705   2.811136
    27  H    3.975753   3.057597   2.213188   1.076284   3.260972
    28  H    3.357815   2.848235   2.154233   3.188666   1.014446
    29  H    5.281769   4.670382   3.294145   3.259678   2.162292
    30  H    5.950876   6.705153   6.271440   5.895791   6.589302
    31  H    7.487906   8.281886   7.928101   7.467112   8.331496
    32  H    7.589671   8.270396   7.649148   7.147305   7.776016
    33  H    6.961700   7.329275   6.837135   6.044137   7.468175
    34  H    8.396338   8.769736   8.105178   7.251867   8.524024
    35  H    5.332806   5.223548   4.390406   3.370453   4.992510
    36  H    8.792948   8.956175   7.915048   7.001206   7.916354
    37  H    8.530106   8.314319   6.996019   5.990896   6.751001
    38  H    9.112553   9.157694   7.905187   7.608684   6.924246
    39  H    8.241171   8.247441   7.064567   7.036206   5.893198
    40  H    9.996090  10.000505   8.783954   8.663553   7.620212
    41  H    9.678338   9.299716   7.954504   7.737828   6.760545
    42  H   10.417882  10.102512   8.697224   8.252031   7.661995
    43  H    6.856805   6.704096   5.361502   4.896465   4.574745
    44  H    9.886341   9.162868   7.684723   7.070834   6.795285
    45  H    8.648936   7.728183   6.252707   5.338294   5.767119
    46  O    6.448973   5.616210   4.510132   3.128125   5.064529
    47  H    6.952341   5.947966   4.885304   3.550034   5.457604
    48  H    6.423918   5.729149   4.800923   3.454570   5.532858
    49  Co   6.248357   5.562637   4.158490   2.979450   4.132969
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349536   0.000000
     8  C    7.189146   6.656636   0.000000
     9  C    7.052685   6.266177   1.553405   0.000000
    10  C    5.938646   5.108373   2.549449   1.503264   0.000000
    11  C    4.788149   3.825187   3.533960   2.626833   1.383738
    12  N    6.157066   5.435867   3.360383   2.571508   1.403273
    13  C    5.270769   4.549736   4.470685   3.706228   2.263523
    14  N    4.300452   3.388240   4.580877   3.759559   2.282606
    15  C    5.749827   6.378223   8.270312   8.500076   7.378101
    16  C    5.547911   6.069396   8.903017   8.877284   7.588558
    17  C    4.434951   4.754639   8.152012   7.942201   6.561948
    18  C    3.486567   3.643650   6.898732   6.676986   5.305674
    19  N    4.672747   4.800732   8.931467   8.506557   7.044347
    20  C    4.003919   3.812516   8.337349   7.756696   6.269565
    21  N    3.167252   2.898859   7.054249   6.559468   5.102844
    22  H    5.448776   5.606830   7.671731   8.027312   7.876871
    23  H    4.524816   4.471115   5.978251   6.286421   6.110780
    24  H    4.246294   4.711854   7.102295   7.569647   7.232354
    25  H    4.371248   4.127232   7.823407   7.698291   7.237434
    26  H    4.073706   4.370626   8.710684   8.769875   8.196732
    27  H    3.236090   2.184842   6.533927   5.979613   5.153197
    28  H    2.117954   3.188805   8.068427   8.236408   7.382430
    29  H    1.076687   2.166572   7.596535   7.512315   6.319186
    30  H    6.435449   6.002479   1.096228   2.200198   2.818402
    31  H    8.145743   7.607927   1.095262   2.182301   3.483658
    32  H    7.382279   6.966344   1.097134   2.210223   2.850679
    33  H    7.152275   6.268781   2.172825   1.095850   2.118884
    34  H    8.005132   7.181926   2.187247   1.098314   2.145424
    35  H    4.544781   3.506880   3.838198   3.033770   2.209899
    36  H    7.048436   6.398804   3.497506   2.867335   2.153481
    37  H    5.592162   4.994478   5.376210   4.684346   3.297366
    38  H    5.952527   6.405694   7.452257   7.692104   6.628116
    39  H    5.090324   5.879738   8.038228   8.370924   7.300414
    40  H    6.737807   7.434210   9.096479   9.409775   8.345166
    41  H    5.717840   6.394996   9.809305   9.804891   8.504779
    42  H    6.484933   6.872457   9.338382   9.236541   7.939565
    43  H    3.475293   3.693460   6.062292   6.027814   4.771534
    44  H    5.514651   5.683004   9.911506   9.463221   7.993158
    45  H    4.472472   4.096384   8.951347   8.225322   6.734379
    46  O    4.324740   2.988009   6.607850   5.575762   4.426964
    47  H    4.745892   3.458332   7.569544   6.501917   5.371209
    48  H    4.938920   3.595090   6.135497   5.014773   4.050178
    49  Co   3.010291   1.969475   6.257468   5.534074   4.140500
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204556   0.000000
    13  C    2.209607   1.367193   0.000000
    14  N    1.406027   2.213258   1.346453   0.000000
    15  C    7.144848   6.544941   5.771394   6.172040   0.000000
    16  C    7.179594   6.710333   5.691306   6.005242   1.541691
    17  C    5.983673   5.785615   4.618039   4.740247   2.553827
    18  C    4.663119   4.686750   3.542867   3.495768   3.101435
    19  N    6.315613   6.301365   4.996931   4.973636   3.876718
    20  C    5.381588   5.697679   4.342699   4.052470   4.796146
    21  N    4.206259   4.641128   3.345305   2.938185   4.469103
    22  H    7.051705   8.880592   8.763133   7.691039  10.153474
    23  H    5.335183   7.124466   7.075174   6.049305   8.984007
    24  H    6.425922   8.028692   7.811341   6.852727   8.496225
    25  H    6.110587   8.197608   7.832207   6.569264   9.877705
    26  H    7.070159   8.985613   8.492291   7.302419   9.439878
    27  H    3.832985   5.948463   5.400801   4.063821   8.421210
    28  H    6.327368   7.782082   7.095782   6.141119   6.772697
    29  H    5.274963   6.309572   5.324869   4.566158   4.844403
    30  H    3.406821   3.744034   4.605532   4.470734   7.965509
    31  H    4.477459   4.328784   5.504950   5.607599   9.276183
    32  H    3.946576   3.195606   4.334744   4.723350   7.660451
    33  H    2.791960   3.409618   4.362259   4.115683   9.280988
    34  H    3.409386   2.792047   4.067181   4.373036   9.031537
    35  H    1.078591   3.258006   3.236445   2.187435   7.764387
    36  H    3.186906   1.014556   2.121407   3.186775   6.736827
    37  H    3.257881   2.167291   1.077411   2.165247   5.240203
    38  H    6.565937   5.714813   5.077161   5.655608   1.097042
    39  H    6.972581   6.653954   5.913696   6.117311   1.096966
    40  H    8.186153   7.467839   6.760229   7.232672   1.094434
    41  H    7.989275   7.701643   6.637685   6.815487   2.170211
    42  H    7.638231   6.914312   5.911599   6.406492   2.170067
    43  H    4.266958   4.228091   3.313279   3.323961   3.000282
    44  H    7.279483   7.195939   5.889268   5.917122   4.321202
    45  H    5.761199   6.240007   4.880091   4.469393   5.846514
    46  O    3.151404   4.856230   4.087935   2.879915   8.181660
    47  H    4.120859   5.749280   4.917189   3.773579   8.762507
    48  H    2.867612   4.699900   4.195371   3.019085   8.774500
    49  Co   2.928483   4.153907   3.046295   1.962946   6.132277
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506441   0.000000
    18  C    2.654943   1.388021   0.000000
    19  N    2.548087   1.404381   2.213082   0.000000
    20  C    3.693428   2.261480   2.218925   1.362062   0.000000
    21  N    3.768339   2.279637   1.407488   2.212397   1.352020
    22  H   10.505702   9.608528   8.464816  10.069004   9.321692
    23  H    9.351980   8.397513   7.151670   8.910671   8.128255
    24  H    8.927673   8.152689   7.074413   8.744564   8.159701
    25  H    9.870580   8.722632   7.593067   8.857042   7.893058
    26  H    9.468722   8.482261   7.514556   8.680469   7.912009
    27  H    8.188580   6.840622   5.648080   6.806216   5.654772
    28  H    6.846948   6.044854   5.242569   6.440759   5.980156
    29  H    4.581915   3.571779   2.835280   3.897551   3.494569
    30  H    8.624614   7.856676   6.559192   8.663523   8.058758
    31  H    9.962514   9.240253   7.989686  10.026585   9.420838
    32  H    8.392283   7.789916   6.632872   8.672833   8.230140
    33  H    9.592278   8.558856   7.243270   9.027351   8.155264
    34  H    9.389465   8.497756   7.308499   9.031139   8.314361
    35  H    7.791619   6.547096   5.192213   6.821065   5.795619
    36  H    6.995074   6.234705   5.265231   6.820494   6.358577
    37  H    5.017431   4.019355   3.199962   4.354971   3.888337
    38  H    2.197129   2.846921   3.073522   4.193989   4.944807
    39  H    2.197281   2.845413   3.088480   4.179843   4.934191
    40  H    2.171076   3.485366   4.179769   4.701078   5.746620
    41  H    1.099948   2.134091   3.345313   2.817080   4.046246
    42  H    1.099928   2.133921   3.328791   2.836085   4.056640
    43  H    3.102636   2.227774   1.077179   3.270684   3.240413
    44  H    2.825586   2.155120   3.195826   1.015253   2.116643
    45  H    4.664086   3.295967   3.269860   2.160887   1.079187
    46  O    7.662689   6.182820   5.111312   5.846276   4.526616
    47  H    8.107022   6.604038   5.662774   6.076128   4.717543
    48  H    8.371184   6.921789   5.769996   6.688926   5.399155
    49  Co   5.634947   4.175338   3.058136   4.034992   2.842477
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.277048   0.000000
    23  H    6.972169   1.773346   0.000000
    24  H    7.094384   1.768638   1.777932   0.000000
    25  H    7.020102   2.498597   2.537842   3.101589   0.000000
    26  H    7.129762   2.506795   3.101445   2.559873   1.756488
    27  H    4.781618   4.786067   3.705679   4.603621   2.821294
    28  H    5.210490   4.235215   3.931175   2.895393   3.853404
    29  H    2.796578   6.323672   5.422210   4.959078   5.409742
    30  H    6.729541   6.626228   4.947478   6.025603   6.915647
    31  H    8.137851   8.042893   6.435071   7.637359   8.370296
    32  H    6.974418   8.324116   6.633595   7.557746   8.530224
    33  H    6.966670   7.596996   5.914688   7.374267   7.191605
    34  H    7.194389   9.106207   7.373576   8.666385   8.737099
    35  H    4.626120   6.189356   4.514479   5.756444   5.159961
    36  H    5.376013   9.716018   7.952279   8.830845   9.155569
    37  H    3.122429   9.571806   7.927737   8.511585   8.596763
    38  H    4.442398  10.154407   8.849126   8.546166   9.910599
    39  H    4.445033   9.251883   8.176521   7.557549   9.114006
    40  H    5.527081  11.006317   9.894819   9.308671  10.847638
    41  H    4.312959  10.718788   9.711939   9.120272  10.075261
    42  H    4.307319  11.493911  10.274202   9.941647  10.788917
    43  H    2.177715   7.943084   6.562408   6.502312   7.344455
    44  H    3.187266  10.950081   9.851935   9.622767   9.687021
    45  H    2.176013   9.678448   8.543216   8.658349   8.013331
    46  O    3.905475   7.315559   6.014749   6.950238   5.396747
    47  H    4.350700   7.770978   6.621517   7.495899   5.646983
    48  H    4.669492   7.222247   5.863775   7.018069   5.391908
    49  Co   1.917484   7.274914   5.895249   6.425196   5.746386
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.901824   0.000000
    28  H    2.794241   4.217760   0.000000
    29  H    4.940536   4.246307   2.558215   0.000000
    30  H    7.723594   5.872429   7.128567   6.896239   0.000000
    31  H    9.325399   7.291397   8.891534   8.599355   1.773922
    32  H    9.267014   7.159484   8.312921   7.640294   1.777919
    33  H    8.423438   5.600452   8.242496   7.748692   2.531071
    34  H    9.844326   6.915027   9.279190   8.411266   3.101123
    35  H    6.261000   2.997419   5.892035   5.226090   3.496615
    36  H    9.920660   6.957367   8.637350   7.122149   4.093739
    37  H    9.127493   6.126737   7.497187   5.452112   5.540796
    38  H    9.643941   8.319783   7.101771   5.174270   7.250420
    39  H    8.568960   7.908289   5.867384   4.196075   7.598762
    40  H   10.321353   9.487218   7.603234   5.800581   8.813900
    41  H    9.506286   8.568177   6.825277   4.674925   9.454242
    42  H   10.470632   8.941212   7.895926   5.556366   9.177106
    43  H    7.288136   5.568989   5.024569   2.950289   5.679878
    44  H    9.444183   7.666840   7.193399   4.701901   9.666154
    45  H    8.118922   5.690215   6.450496   4.118190   8.694136
    46  O    6.398412   2.595073   6.075871   4.951497   6.331535
    47  H    6.623501   2.987872   6.451756   5.354086   7.292145
    48  H    6.604640   2.703104   6.544428   5.646742   5.914872
    49  Co   6.271516   3.157149   5.059208   3.308637   5.908726
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769354   0.000000
    33  H    2.492725   3.097274   0.000000
    34  H    2.505209   2.561552   1.755771   0.000000
    35  H    4.663487   4.462921   2.825872   3.935731   0.000000
    36  H    4.354688   3.090702   3.844230   2.757236   4.214646
    37  H    6.407303   5.087875   5.398551   4.927892   4.248008
    38  H    8.442738   6.772107   8.539948   8.150847   7.280430
    39  H    9.028533   7.506058   9.080482   9.013518   7.466591
    40  H   10.065730   8.413807  10.230146   9.901134   8.821324
    41  H   10.868749   9.338203  10.469364  10.369284   8.511365
    42  H   10.390575   8.764014  10.006973   9.635711   8.347199
    43  H    7.139602   5.753101   6.642741   6.707554   4.806594
    44  H   11.006120   9.625670   9.991687   9.947394   7.788956
    45  H   10.014464   8.930959   8.526563   8.753511   6.091340
    46  O    7.462089   7.093989   5.364785   6.217990   2.868183
    47  H    8.404140   8.065982   6.243673   7.102499   3.812023
    48  H    6.900583   6.731957   4.662251   5.631232   2.439595
    49  Co   7.271881   6.465560   5.683387   6.242602   3.072459
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563391   0.000000
    38  H    5.804094   4.548888   0.000000
    39  H    6.951290   5.561635   1.782849   0.000000
    40  H    7.568103   6.184456   1.766679   1.767360   0.000000
    41  H    8.039951   5.999892   3.093328   2.537095   2.485662
    42  H    7.082227   5.085547   2.535114   3.093373   2.486518
    43  H    4.780194   3.178649   2.761025   2.806130   4.085023
    44  H    7.663812   5.166564   4.750651   4.729529   4.974111
    45  H    6.936273   4.471279   6.005396   5.989244   6.767497
    46  O    5.822671   4.645931   7.947027   7.999926   9.271805
    47  H    6.691511   5.360926   8.605471   8.597217   9.841868
    48  H    5.650226   4.910453   8.448418   8.580207   9.866355
    49  Co   5.092299   3.375743   5.953874   5.962696   7.221482
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759543   0.000000
    43  H    3.863138   3.827999   0.000000
    44  H    2.839689   2.873703   4.229734   0.000000
    45  H    4.917128   4.934352   4.253029   2.553627   0.000000
    46  O    8.195196   8.140956   5.318956   6.630839   4.316824
    47  H    8.556477   8.561507   6.004756   6.758667   4.290141
    48  H    8.966615   8.838860   5.837915   7.504270   5.243358
    49  Co   6.188218   6.176598   3.324020   4.933055   3.054918
                   46         47         48         49
    46  O    0.000000
    47  H    0.977158   0.000000
    48  H    0.983822   1.621919   0.000000
    49  Co   2.059787   2.680877   2.783107   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.223813   -2.860386    2.044255
      2          6           0       -3.682480   -3.489934    0.730292
      3          6           0       -2.361727   -2.905927    0.315716
      4          6           0       -2.030806   -1.962301   -0.639659
      5          7           0       -1.150532   -3.196384    0.964043
      6          6           0       -0.150336   -2.447218    0.419308
      7          7           0       -0.653956   -1.669022   -0.561521
      8          6           0       -2.809134    3.989281    2.204274
      9          6           0       -2.660465    4.139065    0.665271
     10          6           0       -1.533970    3.319204    0.100790
     11          6           0       -1.525758    2.054103   -0.459728
     12          7           0       -0.184359    3.702748    0.125662
     13          6           0        0.584815    2.706117   -0.407550
     14          7           0       -0.207649    1.682687   -0.778397
     15          6           0        4.386995   -0.012645    2.977823
     16          6           0        4.888897   -0.440114    1.584203
     17          6           0        3.813061   -0.460250    0.529909
     18          6           0        2.462160   -0.141988    0.549412
     19          7           0        4.071178   -0.852756   -0.793572
     20          6           0        2.925124   -0.776943   -1.525709
     21          7           0        1.918832   -0.344371   -0.733109
     22          1           0       -5.194661   -3.301582    2.293875
     23          1           0       -4.360149   -1.778080    1.937101
     24          1           0       -3.550890   -3.040595    2.892191
     25          1           0       -4.404309   -3.322349   -0.076335
     26          1           0       -3.595364   -4.578950    0.846601
     27          1           0       -2.681990   -1.489186   -1.354157
     28          1           0       -1.037245   -3.867065    1.716674
     29          1           0        0.878916   -2.486875    0.732870
     30          1           0       -2.992460    2.945124    2.483280
     31          1           0       -3.656460    4.588554    2.554290
     32          1           0       -1.914689    4.336269    2.736506
     33          1           0       -3.591508    3.818418    0.184406
     34          1           0       -2.526497    5.197108    0.402798
     35          1           0       -2.366969    1.390914   -0.585841
     36          1           0        0.163314    4.594100    0.463213
     37          1           0        1.653931    2.760136   -0.529566
     38          1           0        3.976836    1.004762    2.965454
     39          1           0        3.618907   -0.696916    3.358808
     40          1           0        5.218784   -0.022447    3.689031
     41          1           0        5.341700   -1.440303    1.651117
     42          1           0        5.691323    0.239666    1.261939
     43          1           0        1.864888    0.219916    1.369536
     44          1           0        4.974573   -1.149113   -1.149644
     45          1           0        2.857341   -1.030753   -2.572433
     46          8           0       -1.302999    0.073257   -2.900625
     47          1           0       -1.227048   -0.425718   -3.737340
     48          1           0       -2.097751    0.653127   -2.895563
     49         27           0        0.160426   -0.119442   -1.463970
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2022355      0.1698416      0.1253494
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2193.2918821712 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13254 LenP2D=   52472.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.60D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999986   -0.002821   -0.004533    0.000399 Ang=  -0.61 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.8269 S= 0.5377
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1135.52430259     A.U. after   47 cycles
            NFock= 47  Conv=0.39D-08     -V/T= 2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.8295 S= 0.5390
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.8295,   after     0.7503
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13254 LenP2D=   52472.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000121683   -0.000056394   -0.000006822
      3        6           0.000136665   -0.000432457    0.000525308
      4        6          -0.000187588    0.001067044    0.000262850
      5        7          -0.000085007    0.000330910   -0.000626657
      6        6           0.000611980    0.000395045   -0.001055034
      7        7          -0.000743677   -0.002227455   -0.001110788
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000207321   -0.000018890    0.000201414
     10        6           0.001090774    0.000004241    0.001247528
     11        6          -0.001860185   -0.000241755   -0.000143605
     12        7          -0.001046841    0.000330486   -0.001128952
     13        6          -0.000837049   -0.000062044   -0.001746940
     14        7           0.002999127    0.000734345    0.001673080
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000005541    0.000120917   -0.000109685
     17        6           0.000641664    0.000216348   -0.000282408
     18        6          -0.001737620    0.000916494    0.000477891
     19        7          -0.000306671   -0.000156059    0.000482188
     20        6           0.000047436   -0.000001886    0.000259194
     21        7           0.002002574    0.000342430   -0.002277808
     22        1           0.000102380    0.000043353   -0.000049516
     23        1           0.000007286    0.000162331   -0.000028589
     24        1          -0.000015515    0.000037782   -0.000032312
     25        1          -0.000007841   -0.000124243   -0.000188303
     26        1           0.000049044    0.000237135    0.000190173
     27        1           0.000190475   -0.000436243   -0.000094503
     28        1           0.000012560   -0.000255035   -0.000047452
     29        1           0.000006285    0.000148377    0.000083414
     30        1           0.000048780   -0.000031114    0.000045346
     31        1           0.000053221   -0.000084594   -0.000066288
     32        1          -0.000009120   -0.000092621   -0.000058100
     33        1          -0.000046268    0.000221235   -0.000307106
     34        1           0.000362525   -0.000057327    0.000278955
     35        1           0.000173498   -0.000182401   -0.000332731
     36        1           0.000048718    0.000185610   -0.000066690
     37        1           0.000151582   -0.000077563    0.000239248
     38        1          -0.000032219    0.000003579   -0.000041863
     39        1          -0.000076778   -0.000026517   -0.000023993
     40        1          -0.000059405   -0.000031211   -0.000079547
     41        1          -0.000037356    0.000031126    0.000054975
     42        1          -0.000024498    0.000006598    0.000054669
     43        1           0.000107732   -0.000424091    0.000173077
     44        1           0.000017197   -0.000019130   -0.000011600
     45        1           0.000038437   -0.000098888    0.000078391
     46        8           0.000616849    0.000320329    0.006252812
     47        1          -0.001369886   -0.000355004   -0.000076677
     48        1           0.008128993   -0.000718543   -0.001522940
     49       27          -0.008355030    0.000274977   -0.001669768
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008355030 RMS     0.001263379

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.008740234 RMS     0.000828017
 Search for a local minimum.
 Step number   6 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    5    6
 DE= -2.30D-03 DEPred=-1.80D-03 R= 1.27D+00
 TightC=F SS=  1.41D+00  RLast= 3.87D-01 DXNew= 2.8475D+00 1.1617D+00
 Trust test= 1.27D+00 RLast= 3.87D-01 DXMaxT set to 1.69D+00
 ITU=  1  1  1  1  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00512   0.00721
     Eigenvalues ---    0.00758   0.00877   0.01038   0.01158   0.01378
     Eigenvalues ---    0.01427   0.01466   0.01535   0.01687   0.01797
     Eigenvalues ---    0.01831   0.01841   0.01871   0.01880   0.01914
     Eigenvalues ---    0.01939   0.02026   0.02089   0.02132   0.02160
     Eigenvalues ---    0.02193   0.02279   0.02283   0.02309   0.02907
     Eigenvalues ---    0.03236   0.03829   0.03871   0.04034   0.04462
     Eigenvalues ---    0.05234   0.05286   0.05324   0.05335   0.05348
     Eigenvalues ---    0.05421   0.05559   0.05563   0.05571   0.06513
     Eigenvalues ---    0.07667   0.09398   0.09485   0.09587   0.11195
     Eigenvalues ---    0.11617   0.11978   0.12185   0.12847   0.12894
     Eigenvalues ---    0.13026   0.15218   0.15946   0.15988   0.15994
     Eigenvalues ---    0.15995   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16002   0.16008
     Eigenvalues ---    0.16251   0.16702   0.18034   0.21497   0.22078
     Eigenvalues ---    0.22646   0.22731   0.22806   0.23052   0.23121
     Eigenvalues ---    0.23521   0.23622   0.23676   0.24735   0.24847
     Eigenvalues ---    0.24899   0.27368   0.27428   0.28014   0.31785
     Eigenvalues ---    0.32018   0.32132   0.33709   0.33717   0.33761
     Eigenvalues ---    0.33783   0.33843   0.33906   0.34022   0.34023
     Eigenvalues ---    0.34089   0.34097   0.34109   0.34205   0.34238
     Eigenvalues ---    0.34255   0.34391   0.35701   0.35997   0.36196
     Eigenvalues ---    0.36316   0.36350   0.36362   0.39371   0.39619
     Eigenvalues ---    0.40167   0.42744   0.42801   0.43052   0.45311
     Eigenvalues ---    0.45384   0.45424   0.45572   0.45583   0.45621
     Eigenvalues ---    0.49401   0.49611   0.49749   0.53007   0.53920
     Eigenvalues ---    0.54351   0.55030   0.573961000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5
 RFO step:  Lambda=-6.38367214D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.97136   -0.97136
 Iteration  1 RMS(Cart)=  0.11926072 RMS(Int)=  0.00556097
 Iteration  2 RMS(Cart)=  0.00925618 RMS(Int)=  0.00088492
 Iteration  3 RMS(Cart)=  0.00010670 RMS(Int)=  0.00088042
 New curvilinear step failed, DQL= 1.32D-05 SP=-3.10D-03.
 ITry= 1 IFail=1 DXMaxC= 6.03D-01 DCOld= 1.00D+10 DXMaxT= 1.69D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11461162 RMS(Int)=  0.00471029
 Iteration  2 RMS(Cart)=  0.00832378 RMS(Int)=  0.00081567
 Iteration  3 RMS(Cart)=  0.00007550 RMS(Int)=  0.00081338
 New curvilinear step failed, DQL= 1.86D-05 SP=-2.01D-03.
 ITry= 2 IFail=1 DXMaxC= 5.74D-01 DCOld= 1.00D+10 DXMaxT= 1.69D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10985356 RMS(Int)=  0.00396531
 Iteration  2 RMS(Cart)=  0.00742053 RMS(Int)=  0.00075159
 Iteration  3 RMS(Cart)=  0.00005049 RMS(Int)=  0.00075061
 New curvilinear step failed, DQL= 2.45D-05 SP=-1.16D-03.
 ITry= 3 IFail=1 DXMaxC= 5.45D-01 DCOld= 1.00D+10 DXMaxT= 1.69D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10524807 RMS(Int)=  0.00340179
 Iteration  2 RMS(Cart)=  0.00646509 RMS(Int)=  0.00069244
 Iteration  3 RMS(Cart)=  0.00003316 RMS(Int)=  0.00069206
 New curvilinear step failed, DQL= 2.71D-05 SP=-6.24D-04.
 ITry= 4 IFail=1 DXMaxC= 5.16D-01 DCOld= 1.00D+10 DXMaxT= 1.69D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10070992 RMS(Int)=  0.00294641
 Iteration  2 RMS(Cart)=  0.00564467 RMS(Int)=  0.00063779
 Iteration  3 RMS(Cart)=  0.00002115 RMS(Int)=  0.00063769
 New curvilinear step failed, DQL= 2.97D-05 SP=-2.49D-04.
 ITry= 5 IFail=1 DXMaxC= 4.87D-01 DCOld= 1.00D+10 DXMaxT= 1.69D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09547471 RMS(Int)=  0.00261396
 Iteration  2 RMS(Cart)=  0.00503095 RMS(Int)=  0.00058748
 Iteration  3 RMS(Cart)=  0.00001522 RMS(Int)=  0.00058744
 New curvilinear step failed, DQL= 3.20D-05 SP=-1.46D-04.
 ITry= 6 IFail=1 DXMaxC= 4.57D-01 DCOld= 1.00D+10 DXMaxT= 1.69D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09023812 RMS(Int)=  0.00231224
 Iteration  2 RMS(Cart)=  0.00446451 RMS(Int)=  0.00054123
 Iteration  3 RMS(Cart)=  0.00001039 RMS(Int)=  0.00054121
 New curvilinear step failed, DQL= 3.50D-05 SP=-9.24D-05.
 ITry= 7 IFail=1 DXMaxC= 4.28D-01 DCOld= 1.00D+10 DXMaxT= 1.69D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08507975 RMS(Int)=  0.00203731
 Iteration  2 RMS(Cart)=  0.00394167 RMS(Int)=  0.00049893
 Iteration  3 RMS(Cart)=  0.00000621 RMS(Int)=  0.00049893
 New curvilinear step failed, DQL= 3.86D-05 SP=-3.97D-05.
 ITry= 8 IFail=1 DXMaxC= 3.98D-01 DCOld= 1.00D+10 DXMaxT= 1.69D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08001492 RMS(Int)=  0.00178929
 Iteration  2 RMS(Cart)=  0.00346330 RMS(Int)=  0.00046047
 Iteration  3 RMS(Cart)=  0.00000272 RMS(Int)=  0.00046047
 Iteration  4 RMS(Cart)=  0.00000657 RMS(Int)=  0.00046048
 New curvilinear step failed, DQL= 2.11D-08 SP=-5.81D-02.
 ITry= 9 IFail=1 DXMaxC= 3.69D-01 DCOld= 1.00D+10 DXMaxT= 1.69D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07506250 RMS(Int)=  0.00156817
 Iteration  2 RMS(Cart)=  0.00302902 RMS(Int)=  0.00042571
 Iteration  3 RMS(Cart)=  0.00000020 RMS(Int)=  0.00042571
 ITry=10 IFail=0 DXMaxC= 3.39D-01 DCOld= 1.00D+10 DXMaxT= 1.69D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00040  -0.00002   0.00000   0.00000  -6.39522
    Y1       -5.00424   0.00006   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251  -0.00017   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642   0.00051   0.00001   0.00000   0.00000  -3.86642
    Y8        7.95291  -0.00012  -0.00001   0.00000   0.00000   7.95291
    Z8        5.10348  -0.00023   0.00000   0.00000   0.00000   5.10348
   X15        9.87684  -0.00043   0.00001   0.00000   0.00000   9.87684
   Y15        0.52824  -0.00003   0.00001   0.00000   0.00000   0.52824
   Z15        4.60240  -0.00021   0.00000   0.00000   0.00000   4.60240
    R1        2.93722   0.00020   0.00007   0.00073   0.00026   2.93748
    R2        2.06967  -0.00012   0.00017  -0.00031  -0.00010   2.06957
    R3        2.07135   0.00016  -0.00022   0.00044  -0.00018   2.07117
    R4        2.07379  -0.00004   0.00010  -0.00015   0.00028   2.07407
    R5        2.83920   0.00025   0.00048   0.00035   0.00077   2.83997
    R6        2.06989   0.00011  -0.00001   0.00049   0.00004   2.06993
    R7        2.07618  -0.00020  -0.00007  -0.00086  -0.00015   2.07603
    R8        2.61348   0.00007  -0.00123   0.00069  -0.00131   2.61218
    R9        2.65349   0.00012   0.00274   0.00039   0.00291   2.65640
   R10        2.66434  -0.00017  -0.00087  -0.00096  -0.00090   2.66344
   R11        2.03388  -0.00026   0.00032  -0.00075   0.00025   2.03413
   R12        2.57612   0.00021   0.00068   0.00032   0.00098   2.57710
   R13        1.91703   0.00013  -0.00049   0.00034  -0.00045   1.91657
   R14        2.55025  -0.00092   0.00014  -0.00150   0.00005   2.55031
   R15        2.03464   0.00001   0.00115  -0.00026   0.00113   2.03577
   R16        3.72177  -0.00007   0.02595  -0.00081   0.02599   3.74776
   R17        2.93551   0.00012  -0.00019   0.00040  -0.00013   2.93538
   R18        2.07157   0.00004   0.00016   0.00010   0.00009   2.07166
   R19        2.06975  -0.00011   0.00000  -0.00037   0.00001   2.06975
   R20        2.07328  -0.00006  -0.00019  -0.00027  -0.00019   2.07309
   R21        2.84076   0.00039   0.00140   0.00212   0.00155   2.84231
   R22        2.07086   0.00006   0.00025   0.00030   0.00028   2.07114
   R23        2.07551  -0.00011  -0.00009  -0.00050  -0.00014   2.07538
   R24        2.61489   0.00032   0.00023   0.00183   0.00028   2.61516
   R25        2.65180  -0.00019   0.00032  -0.00080   0.00029   2.65209
   R26        2.65701   0.00109   0.00035   0.00366   0.00062   2.65763
   R27        2.03824  -0.00004   0.00006   0.00017   0.00008   2.03833
   R28        2.58362   0.00057   0.00227   0.00170   0.00252   2.58614
   R29        1.91723   0.00017  -0.00020   0.00052  -0.00014   1.91709
   R30        2.54443  -0.00079  -0.00239  -0.00213  -0.00259   2.54184
   R31        2.03601   0.00007   0.00062   0.00027   0.00065   2.03666
   R32        3.70943   0.00066  -0.00294   0.00551  -0.00248   3.70695
   R33        2.91337   0.00000  -0.00008  -0.00029  -0.00016   2.91321
   R34        2.07311   0.00002  -0.00008   0.00003  -0.00007   2.07304
   R35        2.07297   0.00005  -0.00026   0.00014   0.00001   2.07297
   R36        2.06818  -0.00009   0.00007  -0.00030  -0.00018   2.06800
   R37        2.84676   0.00021   0.00153   0.00048   0.00180   2.84856
   R38        2.07860  -0.00004   0.00006  -0.00004   0.00006   2.07866
   R39        2.07856  -0.00004  -0.00005   0.00002  -0.00005   2.07851
   R40        2.62298   0.00060   0.00133   0.00210   0.00189   2.62487
   R41        2.65390  -0.00009   0.00131  -0.00068   0.00115   2.65505
   R42        2.65977   0.00009  -0.00423  -0.00085  -0.00400   2.65577
   R43        2.03557  -0.00006   0.00034  -0.00019   0.00033   2.03590
   R44        2.57392   0.00004   0.00103   0.00031   0.00090   2.57482
   R45        1.91855   0.00003  -0.00039  -0.00003  -0.00039   1.91816
   R46        2.55495  -0.00042   0.00333  -0.00087   0.00323   2.55818
   R47        2.03937  -0.00005   0.00016  -0.00026   0.00013   2.03950
   R48        3.62352   0.00066   0.04744  -0.01172   0.04652   3.67004
   R49        1.84656   0.00034  -0.00248   0.00021  -0.00245   1.84411
   R50        1.85915  -0.00712   0.00759  -0.01276   0.00633   1.86548
   R51        3.89243  -0.00874  -0.04709  -0.08678  -0.05576   3.83668
    A1        1.91584   0.00000   0.00114  -0.00007   0.00123   1.91707
    A2        1.93972  -0.00003  -0.00078  -0.00064  -0.00087   1.93885
    A3        1.95317   0.00001  -0.00083   0.00029  -0.00094   1.95222
    A4        1.88577   0.00002   0.00030   0.00024   0.00049   1.88626
    A5        1.87686   0.00001   0.00007   0.00045   0.00015   1.87700
    A6        1.89015  -0.00001   0.00016  -0.00024   0.00002   1.89016
    A7        1.96274   0.00028  -0.00083   0.00125  -0.00013   1.96261
    A8        1.90822  -0.00011  -0.00111  -0.00028  -0.00143   1.90679
    A9        1.91728  -0.00005   0.00122  -0.00001   0.00113   1.91841
   A10        1.89298  -0.00013  -0.00213  -0.00128  -0.00242   1.89056
   A11        1.92282  -0.00006   0.00273   0.00005   0.00257   1.92540
   A12        1.85654   0.00005   0.00011   0.00018   0.00020   1.85673
   A13        2.29986  -0.00049  -0.00312  -0.00305  -0.00371   2.29615
   A14        2.15370   0.00082   0.00244   0.00389   0.00327   2.15698
   A15        1.82730  -0.00033   0.00044  -0.00020   0.00025   1.82755
   A16        1.91486  -0.00013  -0.00008  -0.00106   0.00008   1.91494
   A17        2.23160   0.00002   0.00179   0.00083   0.00173   2.23333
   A18        2.13672   0.00011  -0.00169   0.00025  -0.00181   2.13491
   A19        1.91207   0.00026  -0.00096   0.00022  -0.00089   1.91118
   A20        2.18418  -0.00016   0.00000  -0.00057  -0.00008   2.18410
   A21        2.18689  -0.00009   0.00095   0.00032   0.00096   2.18786
   A22        1.91082  -0.00037  -0.00048  -0.00097  -0.00062   1.91021
   A23        2.17094   0.00022   0.00100   0.00080   0.00106   2.17200
   A24        2.20141   0.00015  -0.00045   0.00020  -0.00044   2.20097
   A25        1.85955   0.00057   0.00122   0.00180   0.00126   1.86082
   A26        2.14370   0.00015   0.00371   0.00591   0.00348   2.14718
   A27        2.25547  -0.00074  -0.00929  -0.00886  -0.00967   2.24580
   A28        1.93907   0.00006  -0.00044   0.00026  -0.00038   1.93869
   A29        1.91547  -0.00001   0.00133  -0.00016   0.00128   1.91675
   A30        1.95206  -0.00006  -0.00121  -0.00067  -0.00130   1.95076
   A31        1.88646  -0.00001   0.00036   0.00017   0.00040   1.88686
   A32        1.89032  -0.00004  -0.00059  -0.00069  -0.00063   1.88969
   A33        1.87825   0.00006   0.00062   0.00114   0.00069   1.87894
   A34        1.97268   0.00060   0.00191   0.00723   0.00248   1.97516
   A35        1.90203  -0.00018  -0.00119  -0.00052  -0.00125   1.90078
   A36        1.91912  -0.00012  -0.00002  -0.00168  -0.00010   1.91903
   A37        1.88842  -0.00016  -0.00123  -0.00083  -0.00127   1.88715
   A38        1.92223  -0.00028   0.00101  -0.00418   0.00063   1.92287
   A39        1.85526   0.00010  -0.00068  -0.00044  -0.00074   1.85451
   A40        2.28522  -0.00013  -0.00350  -0.00090  -0.00368   2.28154
   A41        2.17122   0.00030   0.00438   0.00276   0.00484   2.17606
   A42        1.82488  -0.00014  -0.00096   0.00126  -0.00094   1.82394
   A43        1.91653  -0.00024  -0.00026  -0.00260  -0.00063   1.91589
   A44        2.22042   0.00049   0.00430   0.00472   0.00483   2.22525
   A45        2.14388  -0.00028  -0.00408  -0.00416  -0.00445   2.13943
   A46        1.91232   0.00033   0.00115   0.00059   0.00111   1.91344
   A47        2.18414  -0.00015  -0.00009   0.00011  -0.00006   2.18408
   A48        2.18634  -0.00017  -0.00124  -0.00042  -0.00126   2.18508
   A49        1.90750  -0.00011  -0.00182  -0.00068  -0.00199   1.90551
   A50        2.17230   0.00004   0.00149  -0.00001   0.00154   2.17384
   A51        2.20302   0.00008   0.00030   0.00078   0.00043   2.20345
   A52        1.86350   0.00017   0.00198   0.00202   0.00211   1.86562
   A53        2.09147  -0.00186  -0.01805  -0.01391  -0.01966   2.07181
   A54        2.32356   0.00174   0.01574   0.01782   0.01779   2.34135
   A55        1.94837  -0.00004  -0.00078  -0.00034  -0.00080   1.94758
   A56        1.94867  -0.00004  -0.00081  -0.00018  -0.00095   1.94772
   A57        1.91508  -0.00004   0.00066  -0.00061   0.00074   1.91581
   A58        1.89719   0.00002  -0.00041  -0.00034  -0.00062   1.89658
   A59        1.87526   0.00006   0.00039   0.00083   0.00062   1.87588
   A60        1.87641   0.00005   0.00106   0.00073   0.00113   1.87754
   A61        1.98652   0.00049   0.00223   0.00290   0.00313   1.98964
   A62        1.90832  -0.00017  -0.00110  -0.00217  -0.00140   1.90692
   A63        1.90814  -0.00017  -0.00085   0.00039  -0.00112   1.90702
   A64        1.90118  -0.00014   0.00029  -0.00175  -0.00005   1.90114
   A65        1.90097  -0.00012  -0.00016   0.00037  -0.00028   1.90069
   A66        1.85405   0.00009  -0.00059   0.00009  -0.00051   1.85353
   A67        2.32151   0.00045   0.00039   0.00341   0.00131   2.32282
   A68        2.13178  -0.00026  -0.00102  -0.00266  -0.00182   2.12996
   A69        1.82989  -0.00019   0.00062  -0.00070   0.00050   1.83039
   A70        1.90703  -0.00032   0.00038  -0.00097   0.00016   1.90718
   A71        2.24899  -0.00002   0.00163  -0.00110   0.00146   2.25045
   A72        2.12708   0.00034  -0.00167   0.00208  -0.00152   2.12555
   A73        1.91384   0.00032  -0.00130   0.00139  -0.00108   1.91276
   A74        2.18419  -0.00016  -0.00078  -0.00135  -0.00096   2.18323
   A75        2.18515  -0.00016   0.00208  -0.00003   0.00203   2.18719
   A76        1.90598  -0.00024  -0.00046  -0.00152  -0.00046   1.90552
   A77        2.16652   0.00008   0.00036   0.00067   0.00034   2.16687
   A78        2.21067   0.00017   0.00010   0.00084   0.00009   2.21077
   A79        1.86803   0.00043   0.00076   0.00189   0.00084   1.86887
   A80        2.32464  -0.00233   0.02151  -0.00195   0.02194   2.34658
   A81        2.09050   0.00190  -0.02223   0.00005  -0.02299   2.06752
   A82        1.94783   0.00037   0.01590   0.00901   0.01422   1.96205
   A83        2.08775   0.00244  -0.01695   0.01495  -0.01801   2.06975
   A84        2.24655  -0.00288   0.00074  -0.02812  -0.00461   2.24194
   A85        2.07689   0.00127   0.04006   0.04113   0.04274   2.11963
   A86        1.68328   0.00032  -0.00399  -0.00176  -0.00352   1.67976
   A87        1.67038  -0.00062  -0.03170  -0.02028  -0.03260   1.63778
   A88        1.71785   0.00008  -0.00209   0.00495  -0.00103   1.71682
   A89        1.59529  -0.00030  -0.03405  -0.01965  -0.03341   1.56187
   A90        2.76076   0.00009   0.05633   0.02307   0.05779   2.81854
    D1        3.12124  -0.00005  -0.00075  -0.00166  -0.00088   3.12036
    D2        1.01746   0.00001   0.00326  -0.00067   0.00323   1.02069
    D3       -1.01368   0.00004   0.00308  -0.00073   0.00317  -1.01051
    D4        1.03617  -0.00006  -0.00136  -0.00151  -0.00173   1.03444
    D5       -1.06761   0.00000   0.00265  -0.00052   0.00238  -1.06523
    D6       -3.09875   0.00003   0.00246  -0.00057   0.00232  -3.09643
    D7       -1.07947  -0.00003  -0.00044  -0.00096  -0.00048  -1.07995
    D8        3.09994   0.00003   0.00357   0.00003   0.00363   3.10356
    D9        1.06879   0.00006   0.00339  -0.00002   0.00357   1.07236
   D10       -1.77014   0.00029   0.02899   0.04363   0.03348  -1.73666
   D11        1.28652   0.00033   0.02443   0.05546   0.03018   1.31670
   D12        0.34240   0.00024   0.02559   0.04320   0.02996   0.37236
   D13       -2.88412   0.00028   0.02103   0.05503   0.02666  -2.85747
   D14        2.36789   0.00020   0.02601   0.04272   0.03023   2.39812
   D15       -0.85863   0.00023   0.02145   0.05455   0.02693  -0.83171
   D16        3.05273   0.00000   0.00204  -0.00180   0.00206   3.05479
   D17       -0.08496  -0.00006  -0.00176  -0.00667  -0.00234  -0.08729
   D18       -0.01558  -0.00008   0.00587  -0.01219   0.00475  -0.01083
   D19        3.12991  -0.00014   0.00206  -0.01706   0.00035   3.13026
   D20       -3.06855   0.00005   0.00018   0.00037   0.00009  -3.06846
   D21        0.08169   0.00009   0.00053   0.00325   0.00083   0.08251
   D22        0.00760   0.00006  -0.00351   0.00931  -0.00268   0.00491
   D23       -3.12535   0.00009  -0.00315   0.01218  -0.00195  -3.12730
   D24        0.01806   0.00009  -0.00614   0.01082  -0.00513   0.01293
   D25       -2.90730   0.00029   0.01504   0.01718   0.01676  -2.89054
   D26       -3.12719   0.00014  -0.00256   0.01537  -0.00102  -3.12820
   D27        0.23064   0.00034   0.01862   0.02173   0.02087   0.25151
   D28        0.00351  -0.00001  -0.00023  -0.00289  -0.00045   0.00306
   D29       -3.13328  -0.00010  -0.00906  -0.00906  -0.00989   3.14002
   D30        3.13644  -0.00004  -0.00059  -0.00577  -0.00120   3.13524
   D31       -0.00034  -0.00013  -0.00943  -0.01195  -0.01064  -0.01098
   D32       -0.01298  -0.00005   0.00382  -0.00474   0.00336  -0.00962
   D33        2.89372  -0.00010  -0.01707  -0.00902  -0.01785   2.87586
   D34        3.12371   0.00005   0.01287   0.00158   0.01300   3.13670
   D35       -0.25279  -0.00001  -0.00803  -0.00271  -0.00821  -0.26100
   D36        1.24453  -0.00053  -0.09187  -0.05390  -0.09770   1.14683
   D37        3.04864   0.00007  -0.08686  -0.03896  -0.09023   2.95842
   D38       -0.40988  -0.00002  -0.04267  -0.02583  -0.04464  -0.45451
   D39       -1.62833  -0.00049  -0.06734  -0.04806  -0.07271  -1.70104
   D40        0.17578   0.00011  -0.06233  -0.03313  -0.06523   0.11054
   D41        3.00044   0.00002  -0.01814  -0.02000  -0.01964   2.98080
   D42       -1.03356  -0.00001   0.00255  -0.00219   0.00235  -1.03122
   D43        1.06664   0.00006   0.00140   0.00108   0.00147   1.06811
   D44        3.09372   0.00002  -0.00012  -0.00068  -0.00019   3.09353
   D45       -3.11884  -0.00003   0.00153  -0.00246   0.00126  -3.11758
   D46       -1.01864   0.00004   0.00038   0.00081   0.00039  -1.01825
   D47        1.00844   0.00000  -0.00114  -0.00095  -0.00128   1.00717
   D48        1.08107  -0.00006   0.00064  -0.00336   0.00038   1.08145
   D49       -3.10191   0.00001  -0.00051  -0.00008  -0.00050  -3.10241
   D50       -1.07483  -0.00003  -0.00203  -0.00185  -0.00216  -1.07699
   D51        1.65353  -0.00021  -0.04787  -0.04917  -0.05288   1.60065
   D52       -1.41189  -0.00060  -0.04606  -0.11282  -0.05742  -1.46932
   D53       -0.45443  -0.00026  -0.04673  -0.05255  -0.05200  -0.50643
   D54        2.76333  -0.00065  -0.04493  -0.11620  -0.05654   2.70679
   D55       -2.47548  -0.00014  -0.04577  -0.04929  -0.05074  -2.52621
   D56        0.74229  -0.00054  -0.04397  -0.11294  -0.05528   0.68701
   D57       -3.08559   0.00022  -0.02159   0.00559  -0.02092  -3.10651
   D58       -0.01678  -0.00005  -0.02233  -0.02611  -0.02492  -0.04170
   D59       -0.00891   0.00057  -0.02292   0.05991  -0.01683  -0.02574
   D60        3.05990   0.00030  -0.02366   0.02821  -0.02083   3.03907
   D61        3.08910  -0.00012   0.01346   0.00664   0.01408   3.10318
   D62       -0.08077   0.00006   0.00546   0.01708   0.00715  -0.07363
   D63        0.00693  -0.00042   0.01502  -0.04292   0.01070   0.01764
   D64        3.12025  -0.00024   0.00703  -0.03248   0.00377   3.12402
   D65        0.00776  -0.00052   0.02274  -0.05586   0.01711   0.02487
   D66        3.05893   0.00002   0.02055   0.00262   0.02077   3.07969
   D67       -3.06486  -0.00030   0.02303  -0.02625   0.02043  -3.04443
   D68       -0.01369   0.00025   0.02085   0.03223   0.02408   0.01039
   D69       -0.00236   0.00011  -0.00137   0.00970  -0.00042  -0.00279
   D70        3.11177   0.00025  -0.00252   0.01339  -0.00115   3.11062
   D71       -3.11564  -0.00007   0.00662  -0.00076   0.00649  -3.10914
   D72       -0.00150   0.00007   0.00546   0.00292   0.00577   0.00427
   D73       -0.00322   0.00025  -0.01281   0.02758  -0.01000  -0.01321
   D74       -3.03726  -0.00011  -0.00760  -0.03939  -0.01141  -3.04867
   D75       -3.11675   0.00010  -0.01165   0.02383  -0.00928  -3.12603
   D76        0.13239  -0.00026  -0.00644  -0.04314  -0.01069   0.12170
   D77       -0.80697   0.00059   0.09641   0.03600   0.10110  -0.70587
   D78       -2.59122  -0.00019   0.09160   0.02393   0.09400  -2.49723
   D79        0.89145  -0.00017   0.04690   0.00564   0.04655   0.93800
   D80        2.21587   0.00112   0.09193   0.11103   0.10403   2.31990
   D81        0.43162   0.00034   0.08712   0.09896   0.09692   0.52854
   D82       -2.36889   0.00036   0.04242   0.08067   0.04947  -2.31942
   D83       -1.06584   0.00000  -0.00113  -0.00421  -0.00131  -1.06715
   D84        3.08707  -0.00003  -0.00223  -0.00234  -0.00237   3.08470
   D85        1.06403   0.00006  -0.00043  -0.00144  -0.00034   1.06369
   D86        1.06184  -0.00004  -0.00280  -0.00502  -0.00334   1.05849
   D87       -1.06844  -0.00006  -0.00390  -0.00315  -0.00440  -1.07284
   D88       -3.09147   0.00002  -0.00210  -0.00226  -0.00238  -3.09385
   D89        3.14040  -0.00002  -0.00155  -0.00462  -0.00206   3.13834
   D90        1.01012  -0.00005  -0.00265  -0.00275  -0.00311   1.00700
   D91       -1.01292   0.00004  -0.00085  -0.00186  -0.00109  -1.01401
   D92        0.03038  -0.00005  -0.00070   0.00140  -0.00070   0.02969
   D93       -3.11583   0.00004  -0.00399   0.01792  -0.00244  -3.11827
   D94        2.16460  -0.00004  -0.00039  -0.00071  -0.00040   2.16420
   D95       -0.98162   0.00005  -0.00368   0.01581  -0.00214  -0.98376
   D96       -2.10345  -0.00007  -0.00101  -0.00136  -0.00118  -2.10463
   D97        1.03352   0.00002  -0.00430   0.01516  -0.00293   1.03059
   D98       -3.14131  -0.00015   0.00524  -0.00369   0.00467  -3.13664
   D99        0.01539  -0.00013  -0.01120  -0.00374  -0.01152   0.00388
   D100       0.00433  -0.00023   0.00813  -0.01816   0.00621   0.01054
   D101      -3.12215  -0.00021  -0.00832  -0.01820  -0.00998  -3.13213
   D102       3.14065   0.00011  -0.00367   0.00172  -0.00336   3.13729
   D103       0.00043   0.00001   0.00075  -0.00412   0.00045   0.00088
   D104      -0.00444   0.00018  -0.00616   0.01423  -0.00467  -0.00911
   D105       3.13853   0.00008  -0.00174   0.00839  -0.00086   3.13766
   D106      -0.00272   0.00019  -0.00728   0.01578  -0.00558  -0.00830
   D107      -3.13869   0.00023   0.01017   0.01751   0.01264  -3.12605
   D108       3.12501   0.00017   0.00787   0.01579   0.00927   3.13428
   D109      -0.01096   0.00021   0.02532   0.01752   0.02749   0.01653
   D110       0.00291  -0.00007   0.00181  -0.00485   0.00135   0.00426
   D111      -3.13609  -0.00006   0.00676  -0.00355   0.00650  -3.12959
   D112      -3.14006   0.00003  -0.00261   0.00098  -0.00247   3.14065
   D113       0.00412   0.00004   0.00234   0.00229   0.00268   0.00680
   D114      -0.00013  -0.00008   0.00329  -0.00658   0.00255   0.00242
   D115       3.13674  -0.00012  -0.01171  -0.00804  -0.01208   3.12465
   D116       3.13879  -0.00008  -0.00182  -0.00793  -0.00277   3.13602
   D117      -0.00753  -0.00013  -0.01682  -0.00939  -0.01740  -0.02493
   D118      -1.25992  -0.00094  -0.05850  -0.05018  -0.06313  -1.32305
   D119       0.84595   0.00046  -0.01848  -0.00697  -0.01998   0.82598
   D120       2.86853  -0.00009  -0.04606  -0.02049  -0.04830   2.82023
   D121       1.88787  -0.00089  -0.03910  -0.04828  -0.04340   1.84447
   D122      -2.28945   0.00051   0.00093  -0.00507  -0.00025  -2.28970
   D123      -0.26687  -0.00005  -0.02665  -0.01859  -0.02857  -0.29544
   D124      -1.54026   0.00105   0.01585   0.04402   0.02136  -1.51891
   D125       2.66030  -0.00014  -0.01595   0.00677  -0.01634   2.64395
   D126       0.61655   0.00035   0.00822   0.01722   0.01020   0.62676
   D127       1.65483   0.00252   0.11127   0.14997   0.12718   1.78201
   D128      -0.42780   0.00133   0.07947   0.11272   0.08949  -0.33831
   D129      -2.47154   0.00182   0.10364   0.12317   0.11603  -2.35551
         Item               Value     Threshold  Converged?
 Maximum Force            0.008740     0.000450     NO 
 RMS     Force            0.000840     0.000300     NO 
 Maximum Displacement     0.339226     0.001800     NO 
 RMS     Displacement     0.075086     0.001200     NO 
 Predicted change in Energy=-1.005674D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384202   -2.648130    3.075849
      2          6           0       -3.124359   -3.320548    1.698666
      3          6           0       -1.902048   -2.775165    1.015249
      4          6           0       -1.754715   -1.836455    0.011315
      5          7           0       -0.588366   -3.101534    1.394371
      6          6           0        0.294082   -2.378435    0.647238
      7          7           0       -0.385246   -1.584943   -0.207284
      8          6           0       -2.046020    4.208499    2.700645
      9          6           0       -2.185618    4.287218    1.155599
     10          6           0       -1.161461    3.461883    0.426079
     11          6           0       -1.209298    2.153525   -0.022305
     12          7           0        0.140107    3.890109    0.122512
     13          6           0        0.822590    2.880818   -0.500716
     14          7           0        0.019125    1.807975   -0.613413
     15          6           0        5.226599    0.279533    2.435484
     16          6           0        5.473358   -0.233653    1.002899
     17          6           0        4.230404   -0.299349    0.152612
     18          6           0        2.902975    0.037332    0.384894
     19          7           0        4.257068   -0.768639   -1.171417
     20          6           0        3.000921   -0.724068   -1.697356
     21          7           0        2.146528   -0.236254   -0.767497
     22          1           0       -4.293826   -3.060581    3.525144
     23          1           0       -3.519234   -1.565918    2.967076
     24          1           0       -2.559340   -2.823595    3.778297
     25          1           0       -3.987750   -3.152236    1.045945
     26          1           0       -3.037933   -4.408559    1.823787
     27          1           0       -2.527697   -1.341442   -0.550940
     28          1           0       -0.337507   -3.777430    2.107709
     29          1           0        1.365519   -2.439965    0.740922
     30          1           0       -2.145595    3.175313    3.053390
     31          1           0       -2.830529    4.807435    3.175438
     32          1           0       -1.078460    4.596754    3.042067
     33          1           0       -3.180406    3.926552    0.870065
     34          1           0       -2.132165    5.333887    0.827329
     35          1           0       -2.012419    1.444809    0.104873
     36          1           0        0.507661    4.817456    0.307186
     37          1           0        1.834496    2.960030   -0.863108
     38          1           0        4.826588    1.301008    2.435004
     39          1           0        4.531753   -0.369359    2.982725
     40          1           0        6.169731    0.296109    2.990281
     41          1           0        5.927281   -1.234533    1.049211
     42          1           0        6.210413    0.414913    0.507019
     43          1           0        2.453495    0.444462    1.275343
     44          1           0        5.085785   -1.095128   -1.658195
     45          1           0        2.751578   -1.041249   -2.698365
     46          8           0       -1.423555    0.130107   -2.346162
     47          1           0       -1.503430   -0.398636   -3.162470
     48          1           0       -2.164143    0.774278   -2.240900
     49         27           0        0.275770   -0.030744   -1.246861
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554445   0.000000
     3  C    2.541455   1.502846   0.000000
     4  C    3.564466   2.631655   1.382305   0.000000
     5  N    3.293880   2.563557   1.405707   2.207633   0.000000
     6  C    4.415956   3.698488   2.261816   2.212625   1.363743
     7  N    4.571988   3.761344   2.282959   1.409429   2.215086
     8  C    6.996061   7.671592   7.185600   6.622599   7.567542
     9  C    7.295411   7.684677   7.069468   6.244553   7.563193
    10  C    7.020977   7.174525   6.308436   5.347557   6.659165
    11  C    6.114300   6.049354   5.084133   4.027227   5.477972
    12  N    7.993217   8.070599   7.028033   6.032930   7.143624
    13  C    7.813974   7.672850   6.458479   5.399755   6.432006
    14  N    6.711942   6.444295   5.229590   4.101057   5.338869
    15  C    9.117411   9.123704   7.884533   7.687181   6.806567
    16  C    9.411865   9.161537   7.801029   7.469756   6.717328
    17  C    8.487893   8.100029   6.669391   6.180964   5.710933
    18  C    7.347213   7.023539   5.603189   5.034354   4.802186
    19  N    8.942079   8.320762   6.836839   6.219375   5.958515
    20  C    8.200933   7.469520   5.966936   5.174267   5.300387
    21  N    7.153840   6.586127   5.100511   4.287993   4.512554
    22  H    1.095170   2.184321   3.478741   4.504726   4.274611
    23  H    1.096015   2.200799   2.808416   3.453004   3.663537
    24  H    1.097552   2.211578   2.840566   3.976434   3.105655
    25  H    2.176903   1.095362   2.119736   2.790732   3.417570
    26  H    2.187847   1.098587   2.147544   3.398150   2.809465
    27  H    3.949005   3.055093   2.213582   1.076415   3.262387
    28  H    3.390423   2.853524   2.155410   3.189158   1.014207
    29  H    5.296704   4.674580   3.296150   3.260738   2.163871
    30  H    5.953750   6.707418   6.294563   5.875783   6.676535
    31  H    7.476759   8.266275   7.938786   7.437092   8.411379
    32  H    7.603021   8.286984   7.689700   7.143456   7.887886
    33  H    6.937828   7.294531   6.824096   5.998525   7.509166
    34  H    8.386659   8.754595   8.114493   7.226490   8.594253
    35  H    5.240290   5.146379   4.318466   3.292698   4.935582
    36  H    8.862678   9.019694   7.997246   7.034232   8.068063
    37  H    8.614038   8.402296   7.098059   6.054199   6.907173
    38  H    9.133644   9.225970   7.994087   7.683196   7.055992
    39  H    8.237950   8.305081   7.145115   7.106429   6.016915
    40  H    9.997675  10.056271   8.859294   8.730345   7.730639
    41  H    9.633756   9.311575   7.979542   7.775128   6.786640
    42  H   10.394122  10.124804   8.731948   8.292024   7.705595
    43  H    6.847237   6.742918   5.422582   4.950695   4.673454
    44  H    9.826682   9.144806   7.668092   7.080203   6.748319
    45  H    8.577378   7.684772   6.201098   5.318026   5.670140
    46  O    6.400073   5.582148   4.468628   3.087835   5.013246
    47  H    6.893051   5.898781   4.822874   3.493333   5.376598
    48  H    6.439661   5.762793   4.823872   3.472179   5.542580
    49  Co   6.239546   5.573134   4.170357   2.994407   4.141569
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349564   0.000000
     8  C    7.285620   6.691651   0.000000
     9  C    7.130097   6.291349   1.553335   0.000000
    10  C    6.023025   5.145300   2.552161   1.504086   0.000000
    11  C    4.821525   3.832679   3.512475   2.625511   1.383885
    12  N    6.292351   5.510077   3.395186   2.575647   1.403428
    13  C    5.408962   4.635515   4.498930   3.710884   2.265623
    14  N    4.380739   3.440981   4.583701   3.759912   2.282485
    15  C    5.881526   6.477137   8.270312   8.522946   7.414336
    16  C    5.617071   6.133007   8.896971   8.895027   7.616465
    17  C    4.479049   4.804842   8.136748   7.950341   6.579808
    18  C    3.565260   3.714142   6.874146   6.674526   5.314968
    19  N    4.648033   4.811131   8.915923   8.513807   7.057604
    20  C    3.944747   3.798361   8.315301   7.755806   6.273483
    21  N    3.165749   2.922786   7.025759   6.551915   5.103296
    22  H    5.458623   5.602278   7.653232   8.003090   7.871369
    23  H    4.536872   4.460807   5.965336   6.270501   6.106925
    24  H    4.259544   4.705933   7.132684   7.588273   7.259385
    25  H    4.369419   4.123715   7.790300   7.655403   7.219329
    26  H    4.075291   4.374335   8.718168   8.762960   8.210883
    27  H    3.236267   2.183458   6.450322   5.891614   5.088526
    28  H    2.118742   3.188804   8.188141   8.328300   7.477595
    29  H    1.077283   2.166872   7.725359   7.618236   6.427796
    30  H    6.525773   6.032484   1.096274   2.199897   2.820178
    31  H    8.233573   7.634443   1.095266   2.183183   3.486441
    32  H    7.501490   7.017992   1.097034   2.209156   2.852755
    33  H    7.202401   6.272972   2.171946   1.095999   2.118768
    34  H    8.086966   7.210573   2.187060   1.098242   2.146547
    35  H    4.497922   3.453192   3.791720   3.035344   2.212666
    36  H    7.207086   6.484803   3.552571   2.873101   2.153528
    37  H    5.757884   5.100406   5.414555   4.690194   3.299942
    38  H    6.105573   6.517178   7.467048   7.728218   6.675469
    39  H    5.239155   5.985874   8.018943   8.375272   7.323083
    40  H    6.867772   7.531965   9.104353   9.439643   8.387111
    41  H    5.762207   6.445895   9.794251   9.814285   8.526130
    42  H    6.544114   6.929096   9.347298   9.268697   7.977162
    43  H    3.609200   3.791453   6.036977   6.025154   4.784766
    44  H    5.470129   5.681306   9.899019   9.474196   8.008660
    45  H    4.361239   4.042369   8.928947   8.223229   6.734406
    46  O    4.266556   2.931600   6.518512   5.488592   4.342206
    47  H    4.654517   3.375023   7.476377   6.408458   5.281878
    48  H    4.931918   3.586920   6.018861   4.886453   3.916807
    49  Co   3.016555   1.983229   6.240568   5.520421   4.130715
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.203993   0.000000
    13  C    2.210520   1.368526   0.000000
    14  N    1.406355   2.211674   1.345084   0.000000
    15  C    7.139562   6.652706   5.897733   6.224925   0.000000
    16  C    7.169906   6.798828   5.795725   6.043953   1.541606
    17  C    5.969719   5.855168   4.706751   4.771005   2.557149
    18  C    4.642722   4.748281   3.632867   3.528227   3.108506
    19  N    6.304019   6.350398   5.056087   4.991040   3.879225
    20  C    5.367707   5.725976   4.378616   4.059222   4.800127
    21  N    4.186636   4.673832   3.397076   2.954396   4.473473
    22  H    7.020372   8.919067   8.813937   7.709217  10.148015
    23  H    5.301553   7.158948   7.116915   6.059953   8.954210
    24  H    6.406163   8.107133   7.892259   6.883825   8.488428
    25  H    6.083754   8.215020   7.869516   6.588794   9.930362
    26  H    7.057827   9.047771   8.569830   7.343762   9.521286
    27  H    3.772589   5.910993   5.390216   4.050806   8.466132
    28  H    6.361856   7.934751   7.244445   6.223218   6.893886
    29  H    5.320935   6.477183   5.490644   4.657466   5.017485
    30  H    3.373516   3.784893   4.639884   4.472256   7.944596
    31  H    4.460627   4.357353   5.529127   5.610052   9.271825
    32  H    3.921334   3.241613   4.371469   4.726998   7.665515
    33  H    2.797359   3.403816   4.358506   4.114131   9.296721
    34  H    3.418810   2.782891   4.063475   4.374453   9.071056
    35  H    1.078636   3.257785   3.235141   2.185175   7.693698
    36  H    3.186383   1.014482   2.121898   3.184830   6.884095
    37  H    3.259153   2.169665   1.077754   2.164521   5.438027
    38  H    6.572447   5.832166   5.210206   5.715029   1.097005
    39  H    6.953763   6.753550   6.037872   6.167399   1.096970
    40  H    8.183870   7.582697   6.889100   7.287133   1.094336
    41  H    7.972317   7.785378   6.737674   6.850364   2.169125
    42  H    7.639049   7.005245   6.010396   6.444226   2.169146
    43  H    4.245096   4.307350   3.427837   3.369380   3.010521
    44  H    7.270347   7.244531   5.943293   5.932169   4.320617
    45  H    5.749470   6.252633   4.892163   4.464460   5.850350
    46  O    3.088760   4.762038   4.002156   2.810514   8.192132
    47  H    4.057176   5.646738   4.821838   3.699324   8.780108
    48  H    2.781405   4.539129   4.048004   2.912714   8.759932
    49  Co   2.911356   4.155318   3.054986   1.961635   6.177916
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.507394   0.000000
    18  C    2.657486   1.389021   0.000000
    19  N    2.548180   1.404990   2.214783   0.000000
    20  C    3.693890   2.261503   2.219254   1.362536   0.000000
    21  N    3.768569   2.278843   1.405371   2.213813   1.353731
    22  H   10.476217   9.573968   8.441100  10.021401   9.270767
    23  H    9.300518   8.341600   7.105127   8.844979   8.060896
    24  H    8.884530   8.100496   7.038251   8.670983   8.081293
    25  H    9.901139   8.745003   7.621839   8.864269   7.890705
    26  H    9.515555   8.515114   7.558489   8.685466   7.902005
    27  H    8.225478   6.874073   5.680581   6.837114   5.679880
    28  H    6.895297   6.065086   5.293508   6.396531   5.911568
    29  H    4.670202   3.624350   2.937265   3.848562   3.400594
    30  H    8.594999   7.819281   6.515816   8.625419   8.016320
    31  H    9.954247   9.223530   7.963296  10.011083   9.399333
    32  H    8.391506   7.778485   6.610652   8.660760   8.210641
    33  H    9.602738   8.561138   7.236639   9.029313   8.150381
    34  H    9.427211   8.524722   7.321330   9.058593   8.331952
    35  H    7.724023   6.482068   5.120595   6.770135   5.752011
    36  H    7.117293   6.329645   5.347256   6.888307   6.398673
    37  H    5.188729   4.170806   3.352808   4.457229   3.953365
    38  H    2.196457   2.850595   3.082225   4.196911   4.950796
    39  H    2.196531   2.846972   3.093063   4.182316   4.936843
    40  H    2.171467   3.488255   4.186490   4.702307   5.749439
    41  H    1.099978   2.134912   3.347445   2.817420   4.045712
    42  H    1.099902   2.134528   3.331160   2.834343   4.056770
    43  H    3.107031   2.229616   1.077351   3.272785   3.240690
    44  H    2.823787   2.154985   3.197083   1.015046   2.117989
    45  H    4.664724   3.296272   3.269976   2.161570   1.079257
    46  O    7.675672   6.196415   5.117239   5.870030   4.552643
    47  H    8.127305   6.623933   5.673647   6.106107   4.747805
    48  H    8.358803   6.911716   5.754439   6.690019   5.405402
    49  Co   5.667232   4.203547   3.093455   4.049805   2.847822
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.239037   0.000000
    23  H    6.914903   1.773542   0.000000
    24  H    7.035892   1.768811   1.777985   0.000000
    25  H    7.029999   2.499702   2.535085   3.100663   0.000000
    26  H    7.141535   2.507773   3.101511   2.561498   1.756570
    27  H    4.807984   4.763309   3.661963   4.576033   2.821484
    28  H    5.193954   4.263268   3.968965   2.938913   3.852595
    29  H    2.782381   6.337605   5.438798   4.977684   5.409053
    30  H    6.682835   6.612399   4.936963   6.056697   6.889213
    31  H    8.109046   8.010569   6.413841   7.659609   8.320473
    32  H    6.947755   8.319058   6.628841   7.602410   8.514419
    33  H    6.956061   7.557062   5.888929   7.376180   7.126849
    34  H    7.202580   9.078441   7.355936   8.685345   8.689378
    35  H    4.569884   6.099312   4.418956   5.657954   5.091206
    36  H    5.420407   9.771028   8.002396   8.935366   9.179895
    37  H    3.212902   9.646805   7.988550   8.619673   8.654642
    38  H    4.449934  10.168275   8.840537   8.565554   9.972634
    39  H    4.446480   9.242713   8.139434   7.545848   9.169376
    40  H    5.530865  11.001794   9.866292   9.303236  10.901649
    41  H    4.311738  10.674068   9.644929   9.055152  10.098784
    42  H    4.308547  11.468530  10.229447   9.904432  10.817464
    43  H    2.175039   7.929266   6.525111   6.486408   7.380955
    44  H    3.189082  10.895279   9.780650   9.538919   9.688813
    45  H    2.177694   9.614961   8.467324   8.563280   7.993414
    46  O    3.920701   7.272631   5.958092   6.893719   5.371709
    47  H    4.368576   7.719873   6.557235   7.427626   5.609359
    48  H    4.666259   7.244926   5.868202   7.023646   5.435660
    49  Co   1.942102   7.268642   5.875038   6.410155   5.760059
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.912401   0.000000
    28  H    2.787694   4.218932   0.000000
    29  H    4.943516   4.246503   2.560706   0.000000
    30  H    7.734553   5.791224   7.245973   7.014754   0.000000
    31  H    9.316895   7.196269   9.003061   8.721152   1.774219
    32  H    9.296204   7.090286   8.458664   7.796392   1.777470
    33  H    8.390707   5.495184   8.304527   7.823979   2.530238
    34  H    9.835071   6.827598   9.374235   8.524907   3.100802
    35  H    6.186135   2.908401   5.838532   5.187146   3.421423
    36  H    9.999533   6.919667   8.822032   7.320806   4.156686
    37  H    9.233422   6.134234   7.677025   5.652681   5.588061
    38  H    9.737733   8.365638   7.250209   5.370642   7.246154
    39  H    8.657854   7.954091   6.007520   4.397514   7.560204
    40  H   10.405561   9.532422   7.727665   5.968767   8.799912
    41  H    9.541985   8.605729   6.843560   4.728402   9.414606
    42  H   10.513405   8.975446   7.938086   5.628325   9.161151
    43  H    7.349040   5.597949   5.129025   3.128772   5.636544
    44  H    9.439164   7.697518   7.126631   4.626524   9.629567
    45  H    8.081279   5.707214   6.334625   3.963112   8.651265
    46  O    6.371356   2.570487   6.023729   4.890223   6.240976
    47  H    6.580041   2.959407   6.367920   5.256839   7.198778
    48  H    6.644320   2.732106   6.554772   5.628599   5.813331
    49  Co   6.290849   3.172012   5.066252   3.308048   5.885064
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769723   0.000000
    33  H    2.492612   3.095955   0.000000
    34  H    2.505690   2.561000   1.755343   0.000000
    35  H    4.626546   4.408417   2.847589   3.957425   0.000000
    36  H    4.401191   3.169237   3.835672   2.739695   4.215030
    37  H    6.440902   5.139511   5.393263   4.922110   4.246367
    38  H    8.454271   6.789702   8.570558   8.202010   7.226492
    39  H    9.002196   7.492683   9.077201   9.032195   7.375596
    40  H   10.069311   8.428197  10.251853   9.948821   8.751723
    41  H   10.850136   9.330370  10.469902  10.399425   8.432644
    42  H   10.399680   8.777354  10.032492   9.690073   8.296829
    43  H    7.111034   5.730406   6.635514   6.718294   4.723883
    44  H   10.994193   9.617063   9.996964   9.980424   7.742363
    45  H    9.993427   8.911163   8.520632   8.770622   6.060882
    46  O    7.371909   7.007356   5.276707   6.136164   2.843022
    47  H    8.308637   7.976892   6.146612   7.012533   3.785880
    48  H    6.785805   6.610580   4.543977   5.495916   2.444439
    49  Co   7.253537   6.453107   5.664514   6.235357   3.039778
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.565172   0.000000
    38  H    5.962058   4.752106   0.000000
    39  H    7.089067   5.757644   1.782429   0.000000
    40  H    7.726617   6.382738   1.766972   1.768015   0.000000
    41  H    8.157784   6.164594   3.092073   2.536631   2.483827
    42  H    7.207198   5.244380   2.533232   3.092265   2.486435
    43  H    4.883305   3.359199   2.776699   2.810092   4.095538
    44  H    7.731790   5.258075   4.750045   4.729886   4.971801
    45  H    6.956502   4.496603   6.011930   5.991263   6.770006
    46  O    5.721983   4.563202   7.955806   8.007009   9.282412
    47  H    6.579560   5.263977   8.619143   8.613229   9.859839
    48  H    5.475269   4.760771   8.426853   8.569084   9.851262
    49  Co   5.096457   3.394351   6.003302   6.009780   7.266291
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759206   0.000000
    43  H    3.864887   3.834792   0.000000
    44  H    2.838591   2.869349   4.231422   0.000000
    45  H    4.915971   4.935426   4.252827   2.556047   0.000000
    46  O    8.211309   8.154706   5.314662   6.659280   4.350616
    47  H    8.582101   8.580815   6.005185   6.794535   4.328214
    48  H    8.962773   8.821191   5.813374   7.509706   5.260202
    49  Co   6.217768   6.204409   3.365979   4.943516   3.042632
                   46         47         48         49
    46  O    0.000000
    47  H    0.975863   0.000000
    48  H    0.987171   1.631429   0.000000
    49  Co   2.030281   2.640162   2.754877   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.159659   -2.880062    2.101148
      2          6           0       -3.685674   -3.491445    0.752872
      3          6           0       -2.369867   -2.925992    0.297394
      4          6           0       -2.064201   -1.943957   -0.626155
      5          7           0       -1.133245   -3.280375    0.864130
      6          6           0       -0.142699   -2.531617    0.300235
      7          7           0       -0.677097   -1.694412   -0.613456
      8          6           0       -2.770786    3.974926    2.259393
      9          6           0       -2.663705    4.124890    0.717027
     10          6           0       -1.537872    3.324863    0.121435
     11          6           0       -1.515608    2.038663   -0.388793
     12          7           0       -0.204138    3.755366    0.047743
     13          6           0        0.567279    2.769654   -0.505568
     14          7           0       -0.209452    1.709891   -0.793392
     15          6           0        4.447295    0.000465    2.967228
     16          6           0        4.917329   -0.449230    1.569590
     17          6           0        3.824734   -0.465705    0.531224
     18          6           0        2.477670   -0.128661    0.565830
     19          7           0        4.060305   -0.874610   -0.792143
     20          6           0        2.903420   -0.795548   -1.507594
     21          7           0        1.913059   -0.343218   -0.703125
     22          1           0       -5.129473   -3.304750    2.381321
     23          1           0       -4.274463   -1.792920    2.022462
     24          1           0       -3.456734   -3.094231    2.916407
     25          1           0       -4.434529   -3.286352   -0.019767
     26          1           0       -3.621459   -4.584709    0.839723
     27          1           0       -2.737735   -1.417385   -1.280176
     28          1           0       -0.999391   -3.990063    1.576198
     29          1           0        0.900282   -2.606429    0.559333
     30          1           0       -2.926225    2.927674    2.543855
     31          1           0       -3.619906    4.558327    2.631210
     32          1           0       -1.869091    4.339055    2.767171
     33          1           0       -3.601107    3.786015    0.261338
     34          1           0       -2.557667    5.184892    0.450030
     35          1           0       -2.329576    1.331746   -0.423156
     36          1           0        0.130612    4.670219    0.330866
     37          1           0        1.623916    2.856645   -0.699229
     38          1           0        4.053627    1.024267    2.950621
     39          1           0        3.673744   -0.666682    3.367076
     40          1           0        5.290619   -0.016169    3.664437
     41          1           0        5.356989   -1.454997    1.640883
     42          1           0        5.724417    0.214900    1.227064
     43          1           0        1.893256    0.241423    1.391773
     44          1           0        4.955296   -1.185685   -1.156206
     45          1           0        2.815467   -1.064829   -2.549010
     46          8           0       -1.361333    0.124723   -2.808187
     47          1           0       -1.311477   -0.365718   -3.650381
     48          1           0       -2.108478    0.769714   -2.791810
     49         27           0        0.142140   -0.100286   -1.462460
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2006611      0.1700361      0.1243975
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2190.3462493938 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13239 LenP2D=   52392.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.61D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999986   -0.002776   -0.004571   -0.000383 Ang=  -0.61 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.8291 S= 0.5388
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 Restarting incremental Fock formation.
 >>>>>>>>>> Convergence criterion not met.
 SCF Done:  E(UB3LYP) =  -1135.52525085     A.U. after  129 cycles
            NFock=128  Conv=0.82D-04     -V/T= 2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.8547 S= 0.5510
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.8547,   after     0.7503
 Convergence failure -- run terminated.
 Error termination via Lnk1e in /home/long/gaussian/g09/l502.exe at Tue Apr 28 14:24:48 2020.
 Job cpu time:       0 days  4 hours  0 minutes 36.7 seconds.
 File lengths (MBytes):  RWF=     83 Int=      0 D2E=      0 Chk=      9 Scr=      1
